The full dataset viewer is not available (click to read why). Only showing a preview of the rows.
The dataset generation failed because of a cast error
Error code: DatasetGenerationCastError
Exception: DatasetGenerationCastError
Message: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 2 new columns ({'level_0', 'index'}) and 1 missing columns ({'id'}).
This happened while the csv dataset builder was generating data using
hf://datasets/AdrianM0/RedDB/data_clean.csv (at revision 88416f1fe99b1669ee9a147bed0a7d257dae4035)
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback: Traceback (most recent call last):
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1870, in _prepare_split_single
writer.write_table(table)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/arrow_writer.py", line 622, in write_table
pa_table = table_cast(pa_table, self._schema)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2292, in table_cast
return cast_table_to_schema(table, schema)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2240, in cast_table_to_schema
raise CastError(
datasets.table.CastError: Couldn't cast
level_0: int64
index: int64
Unnamed: 0: int64
SMILES: string
InChI: string
solubilityAqSolPred: double
molecularSurface: double
reactionFieldEnergy: double
solventAccessSurface: double
cavityEnergy: double
gasEnergy: double
gasHomo: double
gasLumo: double
solutionEnergy: double
solutionHomo: double
solutionLumo: double
nuclearRepulsionEnergy: double
optGasEnergy: double
optGasHomo: double
optGasLumo: double
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 2737
to
{'Unnamed: 0': Value(dtype='int64', id=None), 'id': Value(dtype='int64', id=None), 'SMILES': Value(dtype='string', id=None), 'InChI': Value(dtype='string', id=None), 'solubilityAqSolPred': Value(dtype='float64', id=None), 'molecularSurface': Value(dtype='float64', id=None), 'reactionFieldEnergy': Value(dtype='float64', id=None), 'solventAccessSurface': Value(dtype='float64', id=None), 'cavityEnergy': Value(dtype='float64', id=None), 'gasEnergy': Value(dtype='float64', id=None), 'gasHomo': Value(dtype='float64', id=None), 'gasLumo': Value(dtype='float64', id=None), 'solutionEnergy': Value(dtype='float64', id=None), 'solutionHomo': Value(dtype='float64', id=None), 'solutionLumo': Value(dtype='float64', id=None), 'nuclearRepulsionEnergy': Value(dtype='float64', id=None), 'optGasEnergy': Value(dtype='float64', id=None), 'optGasHomo': Value(dtype='float64', id=None), 'optGasLumo': Value(dtype='float64', id=None)}
because column names don't match
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1420, in compute_config_parquet_and_info_response
parquet_operations = convert_to_parquet(builder)
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1052, in convert_to_parquet
builder.download_and_prepare(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 924, in download_and_prepare
self._download_and_prepare(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1000, in _download_and_prepare
self._prepare_split(split_generator, **prepare_split_kwargs)
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1741, in _prepare_split
for job_id, done, content in self._prepare_split_single(
File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1872, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 2 new columns ({'level_0', 'index'}) and 1 missing columns ({'id'}).
This happened while the csv dataset builder was generating data using
hf://datasets/AdrianM0/RedDB/data_clean.csv (at revision 88416f1fe99b1669ee9a147bed0a7d257dae4035)
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
Unnamed: 0
int64 | id
int64 | SMILES
string | InChI
string | solubilityAqSolPred
float64 | molecularSurface
float64 | reactionFieldEnergy
float64 | solventAccessSurface
float64 | cavityEnergy
float64 | gasEnergy
float64 | gasHomo
float64 | gasLumo
float64 | solutionEnergy
float64 | solutionHomo
float64 | solutionLumo
float64 | nuclearRepulsionEnergy
float64 | optGasEnergy
float64 | optGasHomo
float64 | optGasLumo
float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0
| 1
|
O=C1CC(=O)C=C1
|
MCFZBCCYOPSZLG-UHFFFAOYSA-N
| -0.487
| 115.6601
| -15.48447
| 255.66026
| 3.94214
| -342.98348
| -0.22094
| -0.14505
| -342.99789
| -0.22923
| -0.14468
| 265.212553
| -342.98347
| -0.22092
| -0.14506
|
1
| 2
|
O=C1CC(=O)C(O)=C1O
|
FGTVOMHLQDTQAT-UHFFFAOYSA-N
| -0.241
| 125.11465
| -21.36507
| 269.30579
| 4.05413
| -493.31815
| -0.23172
| -0.13152
| -493.3384
| -0.23053
| -0.1324
| 432.901603
| -493.31817
| -0.23173
| -0.1315
|
2
| 3
|
O=C1CC(=O)C(F)=C1F
|
FXAKRDFRFAQBST-UHFFFAOYSA-N
| -0.587
| 129.33674
| -14.25354
| 276.86728
| 4.11618
| -541.28457
| -0.24345
| -0.15429
| -541.29696
| -0.24752
| -0.15148
| 426.523853
| -541.28462
| -0.24344
| -0.15428
|
3
| 4
|
O=C1CC(=O)C=C1N
|
GHKGYEOOXHAWTF-UHFFFAOYSA-N
| -0.9
| 125.22596
| -23.59446
| 270.92754
| 4.06744
| -398.30573
| -0.20462
| -0.12051
| -398.32978
| -0.22211
| -0.12421
| 343.875485
| -398.30572
| -0.20459
| -0.12051
|
4
| 5
|
O=C1CC(=O)C(=C1)S(=O)(=O)O
|
GMEKTKJXSCDXIY-UHFFFAOYSA-N
| -0.631
| 161.18676
| -21.90488
| 325.31154
| 4.51375
| -966.39949
| -0.25378
| -0.17946
| -966.42047
| -0.24742
| -0.16766
| 736.169479
| -966.39948
| -0.25377
| -0.17943
|
5
| 6
|
O=C1CC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O
|
HEZIYSDGPWCXHN-UHFFFAOYSA-N
| -0.615
| 200.93677
| -31.01623
| 381.40272
| 4.97408
| -1,589.79664
| -0.25461
| -0.18868
| -1,589.82871
| -0.25097
| -0.18098
| 1,402.620632
| -1,589.79662
| -0.25465
| -0.1887
|
6
| 7
|
O=C1CC(=O)C=C1O
|
HLLPEXXYFOWVMA-UHFFFAOYSA-N
| -0.266
| 120.26761
| -19.04049
| 261.95217
| 3.99378
| -418.154
| -0.22244
| -0.13864
| -418.17185
| -0.23286
| -0.1379
| 344.214124
| -418.15398
| -0.22249
| -0.13863
|
7
| 8
|
O=C1CC(=O)C=C1C(=O)O
|
MGARJHAIVFZUBV-UHFFFAOYSA-N
| -0.915
| 139.62266
| -23.47024
| 292.05835
| 4.24085
| -531.37863
| -0.24711
| -0.17851
| -531.39996
| -0.24384
| -0.16966
| 490.744553
| -531.37859
| -0.24709
| -0.17852
|
8
| 9
|
O=C1CC(=O)C(N)=C1N
|
PZPAIYYSRPVTRA-UHFFFAOYSA-N
| -1.206
| 134.63754
| -28.15904
| 284.26639
| 4.17691
| -453.61528
| -0.18594
| -0.10084
| -453.64414
| -0.18403
| -0.11033
| 431.984603
| -453.61525
| -0.18594
| -0.10082
|
9
| 10
|
O=C1CC(=O)C(C(=O)O)=C1C(=O)O
|
QLGSJNWSAMBDMI-UHFFFAOYSA-N
| -0.966
| 160.26689
| -28.36543
| 320.82156
| 4.47691
| -719.76676
| -0.25211
| -0.19523
| -719.79353
| -0.24906
| -0.18584
| 781.659875
| -719.76676
| -0.25211
| -0.19524
|
10
| 11
|
O=C1CC(=O)C=C1F
|
XVCHEZRSXGJYDT-UHFFFAOYSA-N
| -0.524
| 122.56845
| -15.19324
| 266.56851
| 4.03166
| -442.1373
| -0.23178
| -0.14933
| -442.15106
| -0.23816
| -0.14749
| 340.454653
| -442.13733
| -0.23178
| -0.14933
|
11
| 12
|
C1C(O)=CC=C1O
|
KTSNTVHLCKKPFE-UHFFFAOYSA-N
| 0.025
| 117.92728
| -21.62047
| 259.68654
| 3.97518
| -344.15995
| -0.15143
| -0.0362
| -344.17889
| -0.1601
| -0.04252
| 284.551482
| -344.15998
| -0.15141
| -0.03619
|
12
| 13
|
C1C(O)=C(C(=O)O)C(=C1O)C(=O)O
|
AEVQXUUICHCAGT-UHFFFAOYSA-N
| -0.867
| 159.96315
| -36.04717
| 320.23222
| 4.47207
| -720.9837
| -0.20239
| -0.11279
| -721.02021
| -0.20035
| -0.10352
| 815.101906
| -720.98372
| -0.20238
| -0.11279
|
13
| 14
|
C1C(O)=C(S(=O)(=O)O)C=C1O
|
AGBVDEPBWPZZAX-UHFFFAOYSA-N
| -0.225
| 162.59179
| -29.46586
| 327.48068
| 4.53156
| -967.59249
| -0.18426
| -0.07844
| -967.62153
| -0.18412
| -0.07587
| 764.270543
| -967.59251
| -0.18428
| -0.0785
|
14
| 15
|
C1C(O)=CC(N)=C1O
|
FFVDMIBFOXULTA-UHFFFAOYSA-N
| -0.681
| 128.51169
| -28.67951
| 276.32682
| 4.11175
| -399.45334
| -0.12211
| -0.02813
| -399.47987
| -0.13572
| -0.03158
| 362.798553
| -399.45331
| -0.12211
| -0.02811
|
15
| 16
|
C1C(O)=C(O)C(O)=C1O
|
GESQDUURIFFZPE-UHFFFAOYSA-N
| -0.461
| 129.33909
| -32.41291
| 277.13722
| 4.1184
| -494.4639
| -0.13747
| -0.04181
| -494.49374
| -0.14797
| -0.038
| 451.863736
| -494.46388
| -0.13746
| -0.04178
|
16
| 17
|
C1C(O)=C(F)C=C1O
|
LLYKNQJBRVSOKM-UHFFFAOYSA-N
| -0.499
| 124.8009
| -20.53777
| 269.85261
| 4.05862
| -443.31224
| -0.15775
| -0.04141
| -443.33022
| -0.16346
| -0.0438
| 360.819217
| -443.31225
| -0.15774
| -0.0414
|
17
| 18
|
C1C(O)=C(C(=O)O)C=C1O
|
MNUWTZMSGDEDDZ-UHFFFAOYSA-N
| -0.556
| 141.53259
| -26.8621
| 296.50627
| 4.27736
| -532.58074
| -0.17347
| -0.07996
| -532.6037
| -0.17872
| -0.08681
| 517.256444
| -532.58075
| -0.17349
| -0.07997
|
18
| 19
|
C1C(O)=C(S(=O)(=O)O)C(=C1O)S(=O)(=O)O
|
RCUUZWDAGMRRAN-UHFFFAOYSA-N
| -0.468
| 193.11036
| -24.43795
| 367.4969
| 4.85996
| -1,591.03756
| -0.21783
| -0.10533
| -1,591.05982
| -0.20914
| -0.09248
| 1,464.903356
| -1,591.03758
| -0.21786
| -0.10533
|
19
| 20
|
C1C(O)=C(N)C(N)=C1O
|
VJTKQVDLWNVEDZ-UHFFFAOYSA-N
| -0.748
| 138.16662
| -35.05023
| 289.8882
| 4.22304
| -454.74444
| -0.10948
| -0.03322
| -454.77804
| -0.12528
| -0.03079
| 451.519452
| -454.74433
| -0.10947
| -0.03319
|
20
| 21
|
C1C(O)=C(O)C=C1O
|
ZLIRVDGVFIQXDS-UHFFFAOYSA-N
| 0.002
| 123.72936
| -29.36602
| 268.35662
| 4.04634
| -419.31065
| -0.14073
| -0.03431
| -419.33728
| -0.15156
| -0.03859
| 362.738166
| -419.31066
| -0.14073
| -0.03429
|
21
| 22
|
C1C(O)=C(F)C(F)=C1O
|
ZTOCSLJYDBWROP-UHFFFAOYSA-N
| -0.925
| 131.51478
| -18.9369
| 279.73994
| 4.13976
| -542.45954
| -0.16522
| -0.04581
| -542.47592
| -0.16777
| -0.04303
| 447.914268
| -542.45957
| -0.16521
| -0.04579
|
22
| 23
|
O=C1NC(=O)C=C1
|
PEEHTFAAVSWFBL-UHFFFAOYSA-N
| -0.533
| 111.49596
| -17.192
| 248.80852
| 3.88591
| -359.05176
| -0.24007
| -0.14491
| -359.07028
| -0.24983
| -0.14548
| 271.117982
| -359.05175
| -0.23992
| -0.14491
|
23
| 24
|
O=C1NC(=O)C=C1F
|
BKTAWDAUXDVFMU-UHFFFAOYSA-N
| -0.356
| 118.49085
| -16.58928
| 260.55128
| 3.98228
| -458.20251
| -0.25169
| -0.14779
| -458.22012
| -0.25893
| -0.14699
| 346.552238
| -458.20252
| -0.25169
| -0.14779
|
24
| 25
|
O=C1NC(=O)C(=C1)S(=O)(=O)O
|
BYKGZWMDFQXYHG-UHFFFAOYSA-N
| -0.966
| 157.29051
| -23.50291
| 319.63432
| 4.46716
| -982.46605
| -0.27254
| -0.17886
| -982.49139
| -0.26652
| -0.16804
| 743.144676
| -982.46606
| -0.27252
| -0.17887
|
25
| 26
|
O=C1NC(=O)C(C(=O)O)=C1C(=O)O
|
HVOZDRXTDYWFOA-UHFFFAOYSA-N
| -1.155
| 156.4219
| -30.90352
| 315.30253
| 4.43161
| -735.83529
| -0.25619
| -0.19934
| -735.8673
| -0.26313
| -0.18984
| 787.596467
| -735.83534
| -0.25617
| -0.19934
|
26
| 27
|
O=C1NC(=O)C(=C1)O
|
MFWGCJNCNXVCGU-UHFFFAOYSA-N
| -0.505
| 116.23673
| -20.5115
| 256.1782
| 3.94639
| -434.21809
| -0.24586
| -0.13453
| -434.2398
| -0.24194
| -0.1357
| 350.074201
| -434.21806
| -0.24583
| -0.13452
|
27
| 28
|
O=C1NC(=O)C(=C1)C(=O)O
|
NGXJXICIZGSUPN-UHFFFAOYSA-N
| -1.013
| 135.6776
| -25.25011
| 285.78044
| 4.18933
| -547.44638
| -0.25614
| -0.17895
| -547.4723
| -0.26276
| -0.17052
| 497.048185
| -547.44637
| -0.25605
| -0.17897
|
28
| 29
|
O=C1NC(=O)C(O)=C1O
|
RKTMDCWOSHFYMP-UHFFFAOYSA-N
| -0.385
| 122.4115
| -29.33724
| 266.20778
| 4.0287
| -509.36818
| -0.21854
| -0.12756
| -509.39892
| -0.2151
| -0.13262
| 436.737621
| -509.36816
| -0.21851
| -0.12758
|
29
| 30
|
O=C1NC(=O)C(=C1)N
|
TUZVMPXGFZSNBG-UHFFFAOYSA-N
| -0.912
| 121.17666
| -25.05841
| 264.59451
| 4.01546
| -414.3705
| -0.21764
| -0.11529
| -414.39816
| -0.21213
| -0.12056
| 349.841479
| -414.37048
| -0.21764
| -0.11526
|
30
| 31
|
O=C1NC(=O)C(N)=C1N
|
TWZLNDBZJIVZDI-UHFFFAOYSA-N
| -1.04
| 131.07133
| -29.18072
| 278.65411
| 4.13085
| -469.66884
| -0.16872
| -0.10217
| -469.69972
| -0.16604
| -0.1135
| 437.100659
| -469.66883
| -0.1687
| -0.10217
|
31
| 32
|
O=C1NC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O
|
VSNHRONTIJLRLP-UHFFFAOYSA-N
| -0.759
| 194.54109
| -27.11356
| 369.75322
| 4.87848
| -1,605.87145
| -0.28551
| -0.20114
| -1,605.90128
| -0.27587
| -0.18846
| 1,414.083778
| -1,605.87141
| -0.28547
| -0.20114
|
32
| 33
|
O=C1NC(=O)C(F)=C1F
|
WGEANPDRAHQNMF-UHFFFAOYSA-N
| -0.38
| 125.4773
| -15.51013
| 272.14624
| 4.07744
| -557.34549
| -0.26325
| -0.15278
| -557.36159
| -0.26094
| -0.15046
| 432.217259
| -557.34555
| -0.26327
| -0.15278
|
33
| 34
|
Oc1[nH]c(O)cc1
|
RDUFWJSALXDELV-UHFFFAOYSA-N
| -0.178
| 113.81334
| -25.85671
| 253.69321
| 3.926
| -360.21538
| -0.14806
| -0.02812
| -360.24033
| -0.15852
| -0.02086
| 290.851915
| -360.21538
| -0.14807
| -0.02812
|
34
| 35
|
Oc1[nH]c(O)cc1O
|
AABUMLBBOGWWER-UHFFFAOYSA-N
| -0.384
| 120.02064
| -30.11008
| 264.00146
| 4.0106
| -435.36153
| -0.14474
| -0.03384
| -435.39325
| -0.15533
| -0.02995
| 368.889952
| -435.36153
| -0.14474
| -0.03385
|
35
| 36
|
Oc1[nH]c(O)cc1F
|
BAHLNROBMUTFBH-UHFFFAOYSA-N
| -0.523
| 120.86532
| -25.17428
| 264.29932
| 4.01304
| -459.36156
| -0.15369
| -0.03374
| -459.38589
| -0.1607
| -0.02874
| 367.07897
| -459.36156
| -0.1537
| -0.03375
|
36
| 37
|
Oc1[nH]c(O)c(N)c1N
|
CKVLFOLJZJRCSO-UHFFFAOYSA-N
| -0.873
| 134.77467
| -28.89901
| 285.79163
| 4.18942
| -470.80989
| -0.14041
| -0.04144
| -470.83836
| -0.15215
| -0.03577
| 457.342388
| -470.80989
| -0.14042
| -0.04143
|
37
| 38
|
Oc1[nH]c(O)c(O)c1O
|
DDWHRDVUDLPZNR-UHFFFAOYSA-N
| -0.346
| 126.14847
| -34.32316
| 273.53143
| 4.08881
| -510.50788
| -0.14363
| -0.04542
| -510.54456
| -0.15414
| -0.04132
| 457.046885
| -510.50789
| -0.14367
| -0.04541
|
38
| 39
|
Oc1[nH]c(O)cc1C(=O)O
|
IBWVJGRTLHBLOF-UHFFFAOYSA-N
| -0.858
| 137.47651
| -31.10011
| 290.30235
| 4.22644
| -548.63816
| -0.17208
| -0.05523
| -548.66761
| -0.17827
| -0.06592
| 524.164323
| -548.63818
| -0.1721
| -0.05521
|
39
| 40
|
Oc1[nH]c(O)c(C(=O)O)c1C(=O)O
|
POKLYUAFZQJBCO-UHFFFAOYSA-N
| -1.219
| 156.62642
| -35.12495
| 315.16099
| 4.43045
| -737.05711
| -0.1969
| -0.09239
| -737.09116
| -0.19841
| -0.09004
| 821.520624
| -737.05711
| -0.19692
| -0.09241
|
40
| 41
|
Oc1[nH]c(O)cc1S(=O)(=O)O
|
SANLSAHWXLNYEU-UHFFFAOYSA-N
| -0.358
| 158.75705
| -33.42262
| 322.07247
| 4.48717
| -983.65269
| -0.18493
| -0.0459
| -983.68621
| -0.18434
| -0.04866
| 772.318755
| -983.65268
| -0.18494
| -0.04588
|
41
| 42
|
Oc1[nH]c(O)c(F)c1F
|
WEWQBYWNWVSGIO-UHFFFAOYSA-N
| -0.439
| 127.76909
| -23.86235
| 274.05666
| 4.09312
| -558.50256
| -0.16084
| -0.04795
| -558.52551
| -0.1643
| -0.04565
| 453.891423
| -558.50252
| -0.16083
| -0.04796
|
42
| 43
|
Oc1[nH]c(O)cc1N
|
YJNJBERLKSMQMR-UHFFFAOYSA-N
| -0.837
| 124.28326
| -27.99676
| 270.83866
| 4.06671
| -415.51287
| -0.14412
| -0.03023
| -415.53972
| -0.15534
| -0.02766
| 369.395329
| -415.51287
| -0.14411
| -0.03023
|
43
| 44
|
Oc1[nH]c(O)c(S(=O)(=O)O)c1S(=O)(=O)O
|
YXBNLZGJFMFCGV-UHFFFAOYSA-N
| -0.359
| 189.9404
| -29.43942
| 361.63018
| 4.81181
| -1,607.0928
| -0.21689
| -0.07414
| -1,607.12259
| -0.20782
| -0.06836
| 1,470.219402
| -1,607.09281
| -0.2169
| -0.07414
|
44
| 45
|
O=C1SC(=O)C=C1
|
LBQZAEBNLJHCDD-UHFFFAOYSA-N
| -1.012
| 117.60841
| -9.92648
| 257.74918
| 3.95929
| -701.74582
| -0.24861
| -0.1623
| -701.7538
| -0.25529
| -0.16101
| 325.969432
| -701.7458
| -0.2486
| -0.16231
|
45
| 46
|
O=C1SC(=O)C(F)=C1F
|
CINLICWHZBQURB-UHFFFAOYSA-N
| -0.914
| 131.07391
| -7.25447
| 278.20781
| 4.12718
| -900.0395
| -0.26974
| -0.17166
| -900.0438
| -0.26163
| -0.16789
| 504.514875
| -900.03954
| -0.26973
| -0.17169
|
46
| 47
|
O=C1SC(=O)C(=C1)N
|
CXTJONPNYGHJKK-UHFFFAOYSA-N
| -1.352
| 127.05147
| -17.64973
| 272.76208
| 4.08249
| -757.06655
| -0.22798
| -0.13429
| -757.08442
| -0.22241
| -0.13734
| 412.673309
| -757.06653
| -0.22798
| -0.13429
|
47
| 48
|
O=C1SC(=O)C(=C1)C(=O)O
|
GNFOXAPEWQZZLL-UHFFFAOYSA-N
| -1.222
| 141.35342
| -16.87645
| 293.56597
| 4.25323
| -890.1378
| -0.26422
| -0.19261
| -890.15171
| -0.26723
| -0.18268
| 571.276734
| -890.13778
| -0.26416
| -0.19261
|
48
| 49
|
O=C1SC(=O)C(N)=C1N
|
HLPMVGCRLNKSHZ-UHFFFAOYSA-N
| -1.613
| 136.29897
| -21.87801
| 285.97374
| 4.19092
| -812.36801
| -0.18493
| -0.12088
| -812.39052
| -0.18071
| -0.12937
| 508.730583
| -812.368
| -0.18488
| -0.12098
|
49
| 50
|
O=C1SC(=O)C(=C1)O
|
IFKCAGNCTPPLPH-UHFFFAOYSA-N
| -0.508
| 122.10093
| -12.45422
| 264.41277
| 4.01397
| -776.91411
| -0.25343
| -0.1531
| -776.92449
| -0.24832
| -0.15216
| 413.382699
| -776.91407
| -0.25344
| -0.15308
|
50
| 51
|
O=C1SC(=O)C(F)=C1
|
LGDLKYLTCMPJKU-UHFFFAOYSA-N
| -1.06
| 124.38511
| -8.91561
| 268.43333
| 4.04697
| -800.89619
| -0.25887
| -0.16591
| -800.90264
| -0.26184
| -0.16343
| 409.986242
| -800.89614
| -0.25883
| -0.1659
|
51
| 52
|
O=C1SC(=O)C(C(=O)O)=C1C(=O)O
|
OMUTVOCQJHSMBJ-UHFFFAOYSA-N
| -1.39
| 165.10162
| -25.95516
| 329.50411
| 4.54816
| -1,078.51752
| -0.2567
| -0.18948
| -1,078.54103
| -0.2613
| -0.18614
| 879.535078
| -1,078.51758
| -0.25674
| -0.18949
|
52
| 53
|
O=C1SC(=O)C(=C1)S(=O)(=O)O
|
XHJYYCSQMJTXQN-UHFFFAOYSA-N
| -0.698
| 162.95316
| -15.50521
| 327.17821
| 4.52907
| -1,325.15772
| -0.27572
| -0.19153
| -1,325.17157
| -0.26914
| -0.1806
| 831.887712
| -1,325.15768
| -0.27576
| -0.19154
|
53
| 54
|
O=C1SC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O
|
XMUPBSYMLJWYTR-UHFFFAOYSA-N
| -0.613
| 196.47126
| -18.35533
| 372.11829
| 4.89789
| -1,948.55941
| -0.27534
| -0.20971
| -1,948.57655
| -0.26851
| -0.19756
| 1,551.170995
| -1,948.55934
| -0.27536
| -0.20977
|
54
| 55
|
O=C1SC(=O)C(O)=C1O
|
YTLDXQPEUPDKCR-UHFFFAOYSA-N
| -0.522
| 128.03909
| -19.86644
| 274.24782
| 4.09469
| -852.06573
| -0.23032
| -0.14707
| -852.08434
| -0.22571
| -0.14967
| 508.761716
| -852.06566
| -0.23032
| -0.14706
|
55
| 56
|
Oc1sc(O)cc1
|
VORJRCZQADWAQU-UHFFFAOYSA-N
| -0.156
| 119.25799
| -18.64584
| 261.17628
| 3.98741
| -702.91599
| -0.16777
| -0.03436
| -702.93515
| -0.17578
| -0.03792
| 350.980088
| -702.91608
| -0.16778
| -0.03436
|
56
| 57
|
Oc1sc(O)c(c1)O
|
BADJFXHEOBPKRP-UHFFFAOYSA-N
| -0.654
| 125.46001
| -21.94053
| 272.02146
| 4.07641
| -778.06547
| -0.17128
| -0.04577
| -778.09
| -0.1796
| -0.04535
| 437.28813
| -778.06551
| -0.17129
| -0.04579
|
57
| 58
|
Oc1sc(O)c(c1)S(=O)(=O)O
|
CTDMHOFQUWMADF-UHFFFAOYSA-N
| -0.293
| 163.97946
| -23.11352
| 329.9134
| 4.55152
| -1,326.3483
| -0.20754
| -0.07386
| -1,326.37323
| -0.207
| -0.0735
| 866.398212
| -1,326.34829
| -0.20756
| -0.07387
|
58
| 59
|
Oc1sc(O)c(c1)C(=O)O
|
CYFCJIWTRXEZIG-UHFFFAOYSA-N
| -1.055
| 143.87531
| -29.26729
| 298.41204
| 4.293
| -891.3155
| -0.20421
| -0.08332
| -891.34766
| -0.20021
| -0.08932
| 600.66417
| -891.31554
| -0.20425
| -0.08331
|
59
| 60
|
Oc1sc(O)c(C(=O)O)c1C(=O)O
|
HHXTWZYEPJOJGQ-UHFFFAOYSA-N
| -1.031
| 160.86795
| -25.55899
| 321.00677
| 4.47843
| -1,079.74418
| -0.20831
| -0.11024
| -1,079.77152
| -0.20694
| -0.1054
| 921.543079
| -1,079.74426
| -0.20832
| -0.11025
|
60
| 61
|
Oc1sc(O)c(F)c1
|
KQIBYVFUVYAUQU-UHFFFAOYSA-N
| -0.55
| 125.93533
| -16.90305
| 271.28692
| 4.07039
| -802.06492
| -0.17376
| -0.04416
| -802.08203
| -0.1791
| -0.04987
| 436.147856
| -802.06502
| -0.17376
| -0.04418
|
61
| 62
|
Oc1sc(O)c(N)c1N
|
OGECASADHQNGEV-UHFFFAOYSA-N
| -1.06
| 139.22166
| -24.71866
| 291.86969
| 4.2393
| -813.51524
| -0.1585
| -0.04542
| -813.5417
| -0.16954
| -0.03754
| 534.423991
| -813.51527
| -0.1585
| -0.04544
|
62
| 63
|
Oc1sc(O)c(c1)N
|
RHPOCPLWTWYYDC-UHFFFAOYSA-N
| -0.973
| 129.33661
| -19.09099
| 277.64205
| 4.12254
| -758.21552
| -0.16278
| -0.03805
| -758.23567
| -0.1722
| -0.03805
| 437.981276
| -758.21555
| -0.16278
| -0.03806
|
63
| 64
|
Oc1sc(O)c(F)c1F
|
SYYFNPPWFFGDHJ-UHFFFAOYSA-N
| -0.776
| 132.50207
| -14.65284
| 280.74027
| 4.14797
| -901.20887
| -0.1815
| -0.05695
| -901.22326
| -0.1838
| -0.05268
| 532.092381
| -901.20907
| -0.18152
| -0.05696
|
64
| 65
|
Oc1sc(O)c(O)c1O
|
VTEMRVJFOHPNBH-UHFFFAOYSA-N
| -0.349
| 130.96532
| -24.93368
| 280.26502
| 4.14407
| -853.21477
| -0.16292
| -0.05537
| -853.24332
| -0.17149
| -0.04541
| 534.918892
| -853.21485
| -0.16293
| -0.05539
|
65
| 66
|
Oc1sc(O)c(S(=O)(=O)O)c1S(=O)(=O)O
|
XINNCLHKXQXMLS-UHFFFAOYSA-N
| -0.26
| 193.39968
| -17.94137
| 366.13659
| 4.8488
| -1,949.78869
| -0.22777
| -0.09326
| -1,949.80622
| -0.2191
| -0.08346
| 1,605.65364
| -1,949.78878
| -0.22782
| -0.09332
|
66
| 67
|
O=C1OC(=O)C=C1
|
FPYJFEHAWHCUMM-UHFFFAOYSA-N
| -0.53
| 107.77013
| -13.7234
| 242.77736
| 3.83641
| -378.89918
| -0.26305
| -0.16095
| -378.90921
| -0.27345
| -0.15824
| 272.515501
| -378.89916
| -0.26305
| -0.16095
|
67
| 68
|
O=C1OC(=O)C(=C1)O
|
CBYAYVFCOHEVQQ-UHFFFAOYSA-N
| -0.373
| 112.7112
| -16.66028
| 250.55044
| 3.90021
| -454.06562
| -0.26939
| -0.14906
| -454.0787
| -0.26334
| -0.1479
| 351.367559
| -454.0656
| -0.2694
| -0.14907
|
68
| 69
|
O=C1OC(=O)C(F)=C1F
|
DZTLWXJLPNCYDV-UHFFFAOYSA-N
| -0.53
| 121.76391
| -10.19075
| 266.39426
| 4.03023
| -577.19143
| -0.28622
| -0.16921
| -577.1963
| -0.28677
| -0.16499
| 434.353303
| -577.19148
| -0.28624
| -0.16917
|
69
| 70
|
O=C1OC(=O)C(C(=O)O)=C1C(=O)O
|
IIZWPDXQDJSUAA-UHFFFAOYSA-N
| -1.274
| 153.05979
| -25.24181
| 309.64934
| 4.38522
| -755.67777
| -0.27063
| -0.21387
| -755.69768
| -0.27702
| -0.20152
| 789.447978
| -755.67784
| -0.27082
| -0.21386
|
70
| 71
|
O=C1OC(=O)C(N)=C1N
|
KZCKUYSYAPKCTQ-UHFFFAOYSA-N
| -1.066
| 127.51153
| -27.0735
| 273.23612
| 4.08638
| -489.52053
| -0.18974
| -0.11376
| -489.54624
| -0.1829
| -0.12295
| 438.854193
| -489.52045
| -0.18979
| -0.11378
|
71
| 72
|
O=C1OC(=O)C(O)=C1O
|
LLJYJTOAIKSLHC-UHFFFAOYSA-N
| -0.213
| 118.84737
| -25.52469
| 260.39058
| 3.98096
| -529.21686
| -0.24144
| -0.14119
| -529.23908
| -0.23463
| -0.14436
| 438.542248
| -529.21682
| -0.24147
| -0.1412
|
72
| 73
|
O=C1OC(=O)C(=C1)N
|
UQOVOTLBEHOFOR-UHFFFAOYSA-N
| -0.725
| 117.60401
| -22.42672
| 258.77633
| 3.96771
| -434.21997
| -0.2393
| -0.12875
| -434.24085
| -0.2296
| -0.13169
| 351.186359
| -434.21997
| -0.23931
| -0.12875
|
73
| 74
|
O=C1OC(=O)C(F)=C1
|
VRWIOXNAJVBAFQ-UHFFFAOYSA-N
| -0.433
| 114.79162
| -12.18062
| 254.16951
| 3.92991
| -478.04898
| -0.27463
| -0.16405
| -478.05669
| -0.28274
| -0.16081
| 348.265444
| -478.04899
| -0.27461
| -0.16406
|
74
| 75
|
O=C1OC(=O)C(=C1)S(=O)(=O)O
|
VTNBTUFKJGHHSM-UHFFFAOYSA-N
| -0.992
| 154.09888
| -19.01092
| 314.57912
| 4.42568
| -1,002.3093
| -0.29124
| -0.19117
| -1,002.32427
| -0.2877
| -0.17981
| 744.265026
| -1,002.30927
| -0.29125
| -0.19118
|
75
| 76
|
O=C1OC(=O)C(S(=O)(=O)O)=C1S(=O)(=O)O
|
XVVKRDIBDYLYHV-UHFFFAOYSA-N
| -0.676
| 188.64083
| -20.53626
| 361.34046
| 4.80944
| -1,625.7137
| -0.29492
| -0.21376
| -1,625.73034
| -0.29123
| -0.20108
| 1,428.934572
| -1,625.71351
| -0.29492
| -0.21377
|
76
| 77
|
O=C1OC(=O)C(=C1)C(=O)O
|
ZCURPFHCYMFCBZ-UHFFFAOYSA-N
| -0.915
| 132.16996
| -20.22316
| 280.18195
| 4.14339
| -567.29033
| -0.27028
| -0.19398
| -567.30531
| -0.27768
| -0.18295
| 498.633589
| -567.29032
| -0.27027
| -0.19399
|
77
| 78
|
Oc1oc(O)cc1
|
FNKQFBWKNIGIOS-UHFFFAOYSA-N
| -0.209
| 110.43804
| -20.46912
| 248.63561
| 3.88449
| -380.06121
| -0.16222
| -0.03335
| -380.07904
| -0.17071
| -0.02218
| 292.827504
| -380.06121
| -0.1622
| -0.03335
|
78
| 79
|
Oc1oc(O)c(O)c1O
|
BLBBMBKUUHYSMI-UHFFFAOYSA-N
| -0.42
| 122.36071
| -29.77733
| 267.51775
| 4.03945
| -530.35498
| -0.16002
| -0.04757
| -530.38627
| -0.16932
| -0.04052
| 460.008914
| -530.35498
| -0.16001
| -0.04758
|
79
| 80
|
Oc1oc(O)c(c1)C(=O)O
|
GEKIFRVQXVMRAK-UHFFFAOYSA-N
| -1.028
| 135.66752
| -34.11792
| 287.333
| 4.20207
| -568.45837
| -0.194
| -0.06663
| -568.49216
| -0.19179
| -0.07787
| 522.376272
| -568.45836
| -0.19399
| -0.06663
|
80
| 81
|
Oc1oc(O)c(F)c1
|
KUBGYCPYFAOIGD-UHFFFAOYSA-N
| -0.382
| 117.35744
| -18.47191
| 258.97084
| 3.96931
| -479.20631
| -0.16886
| -0.03749
| -479.22253
| -0.17352
| -0.02938
| 369.59306
| -479.20633
| -0.16886
| -0.03749
|
81
| 82
|
Oc1oc(O)c(S(=O)(=O)O)c1S(=O)(=O)O
|
NBFOOBQBCJTTIE-UHFFFAOYSA-N
| -0.448
| 186.92219
| -22.69074
| 356.71109
| 4.77144
| -1,626.92741
| -0.22965
| -0.0826
| -1,626.94738
| -0.21929
| -0.07464
| 1,472.148537
| -1,626.92745
| -0.22968
| -0.08262
|
82
| 83
|
Oc1oc(O)c(c1)O
|
OBLNOXGCENVDNJ-UHFFFAOYSA-N
| -0.72
| 116.56035
| -24.43291
| 258.85394
| 3.96835
| -455.20772
| -0.16195
| -0.03916
| -455.2323
| -0.17034
| -0.03093
| 371.243662
| -455.20771
| -0.16194
| -0.03919
|
83
| 84
|
Oc1oc(O)c(N)c1N
|
OUHUBCOHIAMTIW-UHFFFAOYSA-N
| -1.293
| 131.42876
| -25.58455
| 282.8094
| 4.16495
| -490.65404
| -0.15289
| -0.03685
| -490.68277
| -0.16468
| -0.03351
| 459.331834
| -490.65405
| -0.15289
| -0.03687
|
84
| 85
|
Oc1oc(O)c(C(=O)O)c1C(=O)O
|
PINNAGUKJHKCLG-UHFFFAOYSA-N
| -1.161
| 152.94812
| -31.87638
| 309.68588
| 4.38552
| -756.88321
| -0.21434
| -0.10353
| -756.91289
| -0.21009
| -0.0985
| 824.5968
| -756.88324
| -0.21434
| -0.10354
|
85
| 86
|
Oc1oc(O)c(c1)N
|
URYRQWZHSXBYPB-UHFFFAOYSA-N
| -0.885
| 120.8154
| -21.84468
| 264.92499
| 4.01818
| -435.35869
| -0.15869
| -0.03319
| -435.37855
| -0.16769
| -0.02851
| 371.685957
| -435.35869
| -0.15867
| -0.0332
|
86
| 87
|
Oc1oc(O)c(F)c1F
|
XCVVUXAQDAPREC-UHFFFAOYSA-N
| -0.216
| 124.25494
| -19.10453
| 269.17045
| 4.05302
| -578.34484
| -0.17638
| -0.05234
| -578.36153
| -0.17821
| -0.04583
| 456.636193
| -578.34482
| -0.17634
| -0.05238
|
87
| 88
|
Oc1oc(O)c(c1)S(=O)(=O)O
|
XISNCCALQTZKCD-UHFFFAOYSA-N
| -0.522
| 155.4099
| -24.93167
| 317.28277
| 4.44786
| -1,003.49347
| -0.20114
| -0.05956
| -1,003.5173
| -0.19961
| -0.06002
| 774.920032
| -1,003.49348
| -0.20116
| -0.05956
|
88
| 89
|
C1=NCN=C1
|
ACVSHQGHCWUJFU-UHFFFAOYSA-N
| 0.247
| 91.75036
| -13.88886
| 216.46404
| 3.62047
| -225.93192
| -0.24231
| -0.10402
| -225.94314
| -0.26509
| -0.11162
| 159.620098
| -225.9319
| -0.24224
| -0.10397
|
89
| 90
|
NC1=NCN=C1N
|
CHBZZPYSSDBDCS-UHFFFAOYSA-N
| -1.001
| 112.65516
| -35.03482
| 251.44705
| 3.90757
| -336.55755
| -0.20386
| -0.04941
| -336.59185
| -0.21663
| -0.06879
| 296.125251
| -336.55749
| -0.20384
| -0.0494
|
90
| 91
|
C1=NCN=C1O
|
IBHIUPPGDYCBSV-UHFFFAOYSA-N
| -0.015
| 97.85747
| -22.79474
| 227.44403
| 3.71058
| -301.10181
| -0.24326
| -0.09362
| -301.12012
| -0.26017
| -0.10367
| 222.49049
| -301.10178
| -0.24324
| -0.09361
|
91
| 92
|
O=S(=O)(O)C1=NCN=C1S(=O)(=O)O
|
IGBGIINZTWWHEZ-UHFFFAOYSA-N
| -0.704
| 177.67109
| -22.44097
| 349.82247
| 4.71491
| -1,472.76572
| -0.29824
| -0.1647
| -1,472.78644
| -0.29747
| -0.15325
| 1,185.518436
| -1,472.76563
| -0.29823
| -0.16471
|
92
| 93
|
C1=NCN=C1N
|
INAZNUCVPFSAKI-UHFFFAOYSA-N
| -0.11
| 102.58523
| -25.23687
| 235.78334
| 3.77902
| -281.24658
| -0.21066
| -0.07905
| -281.26919
| -0.22053
| -0.09341
| 222.737492
| -281.24655
| -0.21065
| -0.07905
|
93
| 94
|
FC1=NCN=C1F
|
INCNIOSDRGXBMM-UHFFFAOYSA-N
| -0.462
| 105.83914
| -11.72939
| 240.1227
| 3.81463
| -424.25044
| -0.27312
| -0.11297
| -424.25879
| -0.28629
| -0.1144
| 292.363739
| -424.25038
| -0.27312
| -0.11297
|
94
| 95
|
C1=NCN=C1C(=O)O
|
JCPXHNSKARMISM-UHFFFAOYSA-N
| -0.514
| 119.03019
| -19.77899
| 260.93063
| 3.98539
| -414.32727
| -0.25429
| -0.14117
| -414.34466
| -0.27078
| -0.13951
| 347.536131
| -414.32725
| -0.25434
| -0.14117
|
95
| 96
|
C1=NCN=C1F
|
MGZPAZRGNPBUPP-UHFFFAOYSA-N
| -0.026
| 98.99466
| -13.06995
| 228.95915
| 3.72301
| -325.09279
| -0.25664
| -0.11009
| -325.10286
| -0.2731
| -0.11375
| 220.234725
| -325.09276
| -0.25663
| -0.11007
|
96
| 97
|
C1=NCN=C1S(=O)(=O)O
|
PESCJUJBYUJZFU-UHFFFAOYSA-N
| -0.545
| 142.47526
| -21.75817
| 298.4221
| 4.29308
| -849.34612
| -0.27386
| -0.13816
| -849.36644
| -0.27919
| -0.13427
| 562.126914
| -849.34607
| -0.27382
| -0.13816
|
97
| 98
|
OC1=NCN=C1O
|
PPVUCLAYECHOQZ-UHFFFAOYSA-N
| -0.497
| 103.90956
| -29.47906
| 238.10192
| 3.79804
| -376.26976
| -0.24455
| -0.07818
| -376.29535
| -0.26178
| -0.09128
| 296.115446
| -376.26973
| -0.24454
| -0.07818
|
98
| 99
|
O=C(O)C1=NCN=C1C(=O)O
|
TVIAZEXOOGKFQB-UHFFFAOYSA-N
| -0.953
| 142.27489
| -29.44291
| 296.34424
| 4.27603
| -602.71649
| -0.24172
| -0.16754
| -602.7442
| -0.26718
| -0.15484
| 598.779106
| -602.71654
| -0.24177
| -0.16754
|
99
| 100
|
C1=CNCN1
|
LWTIGYSPAXKMDG-UHFFFAOYSA-N
| 0.083
| 97.92699
| -12.12473
| 226.40286
| 3.70203
| -227.11709
| -0.13984
| -0.024
| -227.13348
| -0.15164
| -0.01896
| 176.176087
| -227.11709
| -0.13985
| -0.02401
|
End of preview.