mol_id
stringlengths 5
10
| smiles
stringlengths 1
28
| A
float64 0
620k
| B
float64 0.34
438
| C
float64 0.33
283
| mu
float64 0
25.2
| alpha
float64 6.31
132
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.04
0.62
| r2
float64 19
3.37k
| zpve
float64 0.02
0.27
| u0
float64 -714.57
-40.48
| u298
float64 -714.56
-40.48
| h298
float64 -714.56
-40.48
| g298
float64 -714.6
-40.5
| cv
float64 6
47
| u0_atom
float64 -2,608.45
-213.09
| u298_atom
float64 -2,626.41
-213.97
| h298_atom
float64 -2,643.01
-215.16
| g298_atom
float64 -2,417.12
-201.41
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
gdb_126643
|
CCCN=c1ocno1
| 6.15537
| 0.72646
| 0.66908
| 1.1803
| 73.53
| -0.2472
| -0.0161
| 0.2311
| 1,664.3608
| 0.134943
| -455.127176
| -455.118363
| -455.117419
| -455.162902
| 30.719
| -1,627.916478
| -1,637.494776
| -1,646.977692
| -1,513.578691
|
gdb_54810
|
NC(=O)N1C2CC2C1=O
| 2.68636
| 1.6699
| 1.12255
| 1.8978
| 66.81
| -0.2598
| -0.0166
| 0.2432
| 1,035.3559
| 0.113195
| -453.982728
| -453.974822
| -453.973877
| -454.015487
| 29.417
| -1,537.616678
| -1,545.987021
| -1,554.283317
| -1,434.788033
|
gdb_28368
|
Cc1cnc(oc1=O)C
| 3.2198
| 1.40261
| 0.98891
| 2.2418
| 76.2
| -0.2488
| -0.0568
| 0.192
| 1,167.8749
| 0.12369
| -437.968408
| -437.959961
| -437.959017
| -438.001624
| 30.534
| -1,677.234921
| -1,686.154961
| -1,695.044881
| -1,568.315673
|
gdb_20377
|
c1nnn(n1)C2CC2
| 6.33997
| 1.55032
| 1.3828
| 2.8949
| 63.68
| -0.2745
| -0.0241
| 0.2504
| 877.1863
| 0.109525
| -374.870548
| -374.864151
| -374.863207
| -374.902376
| 23.127
| -1,346.871512
| -1,355.299586
| -1,363.004141
| -1,252.481609
|
gdb_133566
|
FC(F)(F)C1C2CC1O2
| 3.30226
| 1.19502
| 1.16855
| 0.8922
| 54.32
| -0.2567
| 0.0771
| 0.3338
| 1,042.6401
| 0.097494
| -568.11558
| -568.108384
| -568.10744
| -568.148627
| 26.989
| -1,355.159651
| -1,363.086972
| -1,370.7909
| -1,259.563048
|
gdb_20247
|
C1N2C3C4C=C1C2C34
| 4.04152
| 3.12903
| 2.5368
| 1.3175
| 69.82
| -0.1966
| -0.0152
| 0.1814
| 611.6733
| 0.12116
| -325.40414
| -325.398973
| -325.398029
| -325.432823
| 22.389
| -1,500.351429
| -1,510.441773
| -1,518.739325
| -1,398.226849
|
gdb_123246
|
CCCCCCCCC
| 9.34438
| 0.34396
| 0.33796
| 0.0602
| 102.1
| -0.2924
| 0.09
| 0.3824
| 3,374.7532
| 0.273794
| -354.783239
| -354.770786
| -354.769842
| -354.822325
| 43.999
| -2,608.448864
| -2,626.408172
| -2,643.00704
| -2,417.121997
|
gdb_17208
|
C1CC11OC2CCC12
| 4.44546
| 1.79285
| 1.58683
| 1.5904
| 71.51
| -0.2225
| 0.0757
| 0.2982
| 869.9586
| 0.154261
| -347.754218
| -347.74731
| -347.746365
| -347.785347
| 27.401
| -1,731.614223
| -1,743.277733
| -1,753.353645
| -1,611.020171
|
gdb_120795
|
CCOC1CC1CC#C
| 3.70129
| 0.72958
| 0.66566
| 1.583
| 86.2
| -0.2464
| 0.0613
| 0.3077
| 1,753.5347
| 0.179547
| -387.035811
| -387.025489
| -387.024545
| -387.072122
| 37.302
| -2,004.125694
| -2,016.313174
| -2,028.168074
| -1,864.285313
|
gdb_42150
|
O=C(C#N)C#CC1CN1
| 3.62241
| 0.74524
| 0.64648
| 4.3121
| 81.69
| -0.277
| -0.1105
| 0.1665
| 1,627.5846
| 0.088419
| -415.559337
| -415.55069
| -415.549746
| -415.594531
| 29.132
| -1,408.953488
| -1,415.082368
| -1,422.1933
| -1,321.279813
|
gdb_62270
|
CC1(C#C)C2C3CC1C23
| 3.18745
| 1.51794
| 1.30649
| 0.7291
| 84.47
| -0.2456
| 0.0585
| 0.3041
| 1,036.8775
| 0.158703
| -348.669097
| -348.661134
| -348.66019
| -348.701013
| 32.36
| -1,911.027831
| -1,922.919127
| -1,933.588035
| -1,782.056534
|
gdb_73160
|
OC12COC1CC21CC1
| 2.63479
| 1.59174
| 1.34905
| 2.4167
| 75.08
| -0.2412
| 0.0614
| 0.3025
| 1,030.4338
| 0.158964
| -422.973136
| -422.965148
| -422.964204
| -423.005395
| 31.785
| -1,828.463335
| -1,840.337687
| -1,851.006595
| -1,699.195226
|
gdb_89652
|
CC12CC1(CC2O)C#N
| 2.92647
| 1.27738
| 1.07155
| 4.3077
| 78.15
| -0.264
| 0.0185
| 0.2824
| 1,157.8787
| 0.146869
| -401.943159
| -401.934234
| -401.93329
| -401.976553
| 33.416
| -1,797.724179
| -1,808.122003
| -1,818.197915
| -1,675.80169
|
gdb_68821
|
CC12CC1(O)CN2C=O
| 2.90455
| 1.26666
| 1.04336
| 4.1934
| 74.74
| -0.2306
| 0.0232
| 0.2538
| 1,176.1911
| 0.145866
| -439.070562
| -439.061532
| -439.060587
| -439.104284
| 33.395
| -1,740.994855
| -1,751.326163
| -1,761.401448
| -1,619.022166
|
gdb_117249
|
CCCC(=O)C1CCO1
| 4.48816
| 0.74359
| 0.70054
| 3.4297
| 79.52
| -0.2341
| -0.0155
| 0.2187
| 1,703.7406
| 0.180612
| -424.226394
| -424.216292
| -424.215348
| -424.263454
| 34.996
| -1,987.042389
| -1,999.367293
| -2,011.222193
| -1,847.415989
|
gdb_68442
|
OC12CC(C1)CC2C=O
| 2.51678
| 1.65622
| 1.28363
| 3.0037
| 74.79
| -0.2442
| -0.0198
| 0.2244
| 1,033.6951
| 0.159889
| -423.027735
| -423.019772
| -423.018828
| -423.060286
| 31.303
| -1,862.724698
| -1,874.614739
| -1,885.283647
| -1,733.639822
|
gdb_35089
|
C#CC1C=CC2OCC12
| 3.08561
| 1.47519
| 1.16164
| 1.6661
| 78.01
| -0.2446
| 0.0015
| 0.2461
| 1,059.2813
| 0.13659
| -384.640587
| -384.633007
| -384.632062
| -384.672805
| 29.458
| -1,756.804317
| -1,767.158215
| -1,776.640504
| -1,641.137465
|
gdb_49934
|
O=CC1CC(CC#C)O1
| 3.75974
| 0.85547
| 0.82801
| 1.8342
| 74.67
| -0.2478
| -0.0351
| 0.2126
| 1,419.6881
| 0.132836
| -421.778296
| -421.769089
| -421.768145
| -421.813911
| 32.527
| -1,706.542101
| -1,715.874415
| -1,725.357331
| -1,592.750874
|
gdb_97212
|
CN=C1C(=NC)OCO1
| 2.79507
| 1.27523
| 0.89035
| 3.0136
| 78.09
| -0.256
| -0.0317
| 0.2244
| 1,299.9512
| 0.134624
| -455.155922
| -455.146374
| -455.14543
| -455.192003
| 31.679
| -1,645.954852
| -1,655.07193
| -1,664.554846
| -1,531.83983
|
gdb_120760
|
CCCN1CC1C1CO1
| 3.26063
| 0.87153
| 0.76484
| 1.4631
| 83.51
| -0.2243
| 0.0887
| 0.313
| 1,587.7704
| 0.193097
| -404.293679
| -404.283934
| -404.28299
| -404.329122
| 35.451
| -2,016.993394
| -2,030.430871
| -2,042.878767
| -1,869.614747
|
gdb_62538
|
CC1(O)C(NC1=N)C#C
| 2.35691
| 1.44118
| 1.22471
| 3.2388
| 76.89
| -0.2452
| 0.0136
| 0.2588
| 1,099.0217
| 0.133445
| -417.963963
| -417.954548
| -417.953604
| -417.997798
| 35.229
| -1,662.174705
| -1,671.375869
| -1,680.858785
| -1,546.906321
|
gdb_127826
|
CN=C(c1ncno1)N
| 4.53797
| 1.0939
| 0.88723
| 3.8292
| 72.34
| -0.2483
| -0.0561
| 0.1922
| 1,251.9776
| 0.113173
| -450.128603
| -450.120322
| -450.119377
| -450.161917
| 29.618
| -1,468.279444
| -1,476.413843
| -1,484.710139
| -1,365.438876
|
gdb_4227
|
C(CO)C(F)(F)F
| 5.02314
| 1.46124
| 1.43864
| 2.0437
| 39.74
| -0.2805
| 0.0665
| 0.347
| 827.7717
| 0.085733
| -492.022084
| -492.014746
| -492.013802
| -492.054335
| 24.942
| -1,104.186172
| -1,110.246026
| -1,116.765217
| -1,026.344308
|
gdb_129851
|
NC1=CC(OC=N)=NN1
| 7.18225
| 0.83537
| 0.75177
| 5.5468
| 72.57
| -0.215
| 0.0135
| 0.2285
| 1,430.9439
| 0.113969
| -450.136309
| -450.127749
| -450.126805
| -450.170125
| 30.625
| -1,473.115028
| -1,481.074352
| -1,489.371276
| -1,370.58947
|
gdb_4904
|
Cc1[nH]cc(n1)CO
| 6.47065
| 1.23132
| 1.04798
| 1.9101
| 67.95
| -0.2052
| 0.0405
| 0.2457
| 1,100.6884
| 0.130989
| -379.962759
| -379.954425
| -379.953481
| -379.996438
| 29.208
| -1,565.267235
| -1,574.257556
| -1,583.148104
| -1,459.028078
|
gdb_89947
|
OC1CC2(COC12)C#C
| 3.1562
| 1.30546
| 1.0826
| 2.5428
| 75.23
| -0.248
| 0.0288
| 0.2768
| 1,124.2631
| 0.134351
| -421.746004
| -421.737552
| -421.736608
| -421.779126
| 32.045
| -1,686.27858
| -1,696.084663
| -1,705.567579
| -1,570.922973
|
gdb_109315
|
OCC1=CCCC11CO1
| 2.27183
| 1.49708
| 0.98472
| 1.5521
| 77.81
| -0.2372
| 0.012
| 0.2492
| 1,213.9668
| 0.159078
| -423.015033
| -423.006266
| -423.005321
| -423.04954
| 32.524
| -1,854.754079
| -1,866.139602
| -1,876.807883
| -1,726.89661
|
gdb_58945
|
CC(C)C12CCC1C2O
| 2.49514
| 1.29548
| 1.07905
| 1.2799
| 85.4
| -0.2389
| 0.0755
| 0.3145
| 1,263.1216
| 0.204763
| -388.266795
| -388.256979
| -388.256035
| -388.301149
| 37.615
| -2,148.727613
| -2,163.009718
| -2,176.05061
| -1,994.288235
|
gdb_56882
|
CC(C#C)C1CC(C)O1
| 2.3174
| 1.31443
| 1.05222
| 1.4025
| 83.93
| -0.2436
| 0.052
| 0.2957
| 1,264.5151
| 0.180131
| -387.050986
| -387.04109
| -387.040146
| -387.085778
| 36.878
| -2,013.648143
| -2,026.102942
| -2,037.957842
| -1,872.854576
|
gdb_53321
|
CC#CC1CC2C(C)C12
| 3.01767
| 1.01405
| 0.8769
| 0.0589
| 91.6
| -0.2354
| 0.0558
| 0.2913
| 1,433.7302
| 0.181691
| -349.904904
| -349.895214
| -349.894269
| -349.940954
| 35.34
| -2,058.656226
| -2,071.240919
| -2,083.095192
| -1,918.908089
|
gdb_53087
|
CC#CC1=CCCC1O
| 3.44166
| 0.89394
| 0.75712
| 1.5044
| 92.3
| -0.2207
| -0.0143
| 0.2063
| 1,553.3221
| 0.158409
| -385.886797
| -385.877039
| -385.876095
| -385.923509
| 34.511
| -1,910.960688
| -1,921.724977
| -1,932.393885
| -1,784.7429
|
gdb_122503
|
OCCCC1CC1C=O
| 4.21569
| 0.57058
| 0.52667
| 2.7772
| 81.67
| -0.2452
| -0.0166
| 0.2286
| 2,052.2564
| 0.18059
| -424.219752
| -424.209462
| -424.208518
| -424.25629
| 36.327
| -1,982.874474
| -1,995.081407
| -2,006.936307
| -1,842.920514
|
gdb_112836
|
CCC1CC(C)C2OC12
| 2.88986
| 1.14924
| 0.93513
| 1.744
| 85.01
| -0.253
| 0.0877
| 0.3407
| 1,370.1286
| 0.20618
| -388.299757
| -388.290566
| -388.289622
| -388.333613
| 35.393
| -2,169.411565
| -2,184.085863
| -2,197.126755
| -2,014.659688
|
gdb_50388
|
O=CC1CN=C(N1)C#N
| 3.10735
| 1.21912
| 0.97808
| 5.304
| 69.44
| -0.26
| -0.0588
| 0.2012
| 1,155.5277
| 0.101605
| -432.891046
| -432.883175
| -432.882231
| -432.924187
| 27.91
| -1,468.157079
| -1,475.660832
| -1,483.36476
| -1,372.201541
|
gdb_47291
|
N=C1CCNC(=O)CO1
| 3.10156
| 1.32739
| 0.99326
| 2.7773
| 70.93
| -0.2487
| 0.0025
| 0.2512
| 1,154.1257
| 0.13802
| -455.180544
| -455.172396
| -455.171452
| -455.21391
| 30.264
| -1,661.405379
| -1,671.400969
| -1,680.883885
| -1,545.58667
|
gdb_85968
|
[NH3+]C1(CC(O)C1)C([O-])=O
| 3.27768
| 1.16671
| 1.01096
| 4.7155
| 67.69
| -0.2489
| 0.0153
| 0.2642
| 1,185.6385
| 0.147909
| -476.241126
| -476.232422
| -476.231478
| -476.274452
| 33.352
| -1,711.349447
| -1,721.884696
| -1,731.960608
| -1,588.872241
|
gdb_98928
|
CNC(=O)CC(=O)C#C
| 3.72152
| 0.87975
| 0.74017
| 2.3762
| 76.1
| -0.2474
| -0.0774
| 0.17
| 1,485.3874
| 0.121294
| -437.896943
| -437.886936
| -437.885991
| -437.933809
| 33.96
| -1,632.38999
| -1,640.331116
| -1,649.220409
| -1,525.761151
|
gdb_81362
|
CC1C2CC1C(O)C=C2
| 2.46204
| 1.60421
| 1.27836
| 1.6976
| 82.69
| -0.2391
| 0.0081
| 0.2472
| 1,090.5109
| 0.18431
| -387.086143
| -387.078034
| -387.07709
| -387.118157
| 33.018
| -2,035.709477
| -2,049.285634
| -2,061.140534
| -1,893.17269
|
gdb_62063
|
OC(COC1CC1)C#N
| 4.5111
| 0.78839
| 0.73195
| 3.2941
| 73.67
| -0.2607
| 0.0075
| 0.2683
| 1,535.5672
| 0.145592
| -439.058651
| -439.049026
| -439.048082
| -439.094587
| 34.063
| -1,733.520595
| -1,743.478536
| -1,753.554448
| -1,612.937211
|
gdb_76040
|
CC1C(C#N)C1(O)C=O
| 2.41641
| 1.26174
| 1.13686
| 1.8504
| 71.8
| -0.2689
| -0.0548
| 0.2142
| 1,143.3362
| 0.121209
| -437.897765
| -437.888265
| -437.88732
| -437.932115
| 33.524
| -1,632.905802
| -1,641.165076
| -1,650.054368
| -1,524.69815
|
gdb_132774
|
c1c(c(c(cn1)F)N)N
| 2.33983
| 1.81708
| 1.02609
| 3.4813
| 72.61
| -0.2118
| -0.0015
| 0.2103
| 1,068.1445
| 0.114889
| -458.148417
| -458.14078
| -458.139836
| -458.180169
| 29.911
| -1,532.757248
| -1,541.296391
| -1,549.593315
| -1,429.331843
|
gdb_1368
|
C#CCC(=O)C=O
| 6.73046
| 1.56457
| 1.27919
| 0.572
| 53.76
| -0.2571
| -0.1038
| 0.1533
| 848.8185
| 0.074512
| -343.232602
| -343.225157
| -343.224213
| -343.264881
| 24.902
| -1,172.495546
| -1,177.60096
| -1,183.527155
| -1,101.60711
|
gdb_10896
|
CC1C(=O)C2OC12C
| 3.10386
| 1.95702
| 1.50925
| 3.2038
| 65.25
| -0.2382
| -0.0263
| 0.2119
| 884.0201
| 0.1282
| -383.725714
| -383.717794
| -383.71685
| -383.757763
| 29.141
| -1,577.394474
| -1,586.645211
| -1,595.535759
| -1,470.492668
|
gdb_53727
|
CC(=O)C#CC(C)(C)C
| 3.12398
| 0.72201
| 0.67705
| 3.5664
| 91.08
| -0.2513
| -0.0432
| 0.2081
| 1,794.3431
| 0.17793
| -387.097433
| -387.086036
| -387.085092
| -387.136745
| 39.958
| -2,042.794054
| -2,054.306961
| -2,066.161861
| -1,904.836827
|
gdb_67001
|
CC12C3CN(CC1=O)C23
| 2.53565
| 2.00774
| 1.39111
| 2.4692
| 75.28
| -0.219
| -0.0139
| 0.2051
| 960.0743
| 0.148688
| -401.930352
| -401.922915
| -401.921971
| -401.96201
| 29.46
| -1,789.687671
| -1,801.019228
| -1,811.09514
| -1,666.675827
|
gdb_97736
|
CC1C(O)C1C#CCO
| 2.85985
| 0.81787
| 0.76528
| 2.2569
| 82.09
| -0.2452
| 0.0214
| 0.2666
| 1,578.6862
| 0.156492
| -422.974495
| -422.963853
| -422.962909
| -423.012026
| 36.909
| -1,829.316119
| -1,839.525063
| -1,850.193971
| -1,703.356238
|
gdb_13204
|
OCC(=O)C1CCO1
| 4.23775
| 1.33721
| 1.13871
| 3.4037
| 61.09
| -0.255
| -0.0327
| 0.2223
| 1,043.9925
| 0.129096
| -420.864344
| -420.856177
| -420.855233
| -420.898294
| 28.414
| -1,527.710194
| -1,536.805309
| -1,545.695857
| -1,421.745259
|
gdb_118059
|
CCCC(C)C(C)CC
| 3.18214
| 0.67929
| 0.59603
| 0.0571
| 100.34
| -0.2901
| 0.0848
| 0.3749
| 2,058.9359
| 0.273215
| -354.776036
| -354.763681
| -354.762737
| -354.814253
| 45.21
| -2,603.928917
| -2,621.94972
| -2,638.548588
| -2,412.056745
|
gdb_108379
|
CCC12CCC1C2C#C
| 2.28039
| 1.36563
| 1.08216
| 1.0239
| 89.18
| -0.2378
| 0.0518
| 0.2896
| 1,241.3657
| 0.181437
| -349.902247
| -349.892975
| -349.892031
| -349.936129
| 35.626
| -2,056.988935
| -2,069.835926
| -2,081.690826
| -1,915.880358
|
gdb_60126
|
CC(C)OC1C(C)C1O
| 2.64253
| 1.06547
| 0.91615
| 2.2405
| 82.82
| -0.2264
| 0.0695
| 0.2959
| 1,423.9672
| 0.202395
| -425.406569
| -425.395629
| -425.394685
| -425.443332
| 39.804
| -2,099.761203
| -2,113.33736
| -2,126.378252
| -1,946.577471
|
gdb_97392
|
CN=CNC1=NCCO1
| 6.18067
| 0.72701
| 0.6585
| 1.7625
| 82.19
| -0.2224
| 0.0089
| 0.2314
| 1,700.9641
| 0.148554
| -435.292487
| -435.283331
| -435.282387
| -435.327703
| 31.706
| -1,719.37968
| -1,729.631295
| -1,739.707207
| -1,597.984299
|
gdb_10862
|
CC1CCC(O)CO1
| 3.4023
| 1.64998
| 1.41365
| 1.8827
| 70.69
| -0.2452
| 0.0762
| 0.3215
| 975.9177
| 0.178446
| -386.157319
| -386.149427
| -386.148483
| -386.18909
| 31.052
| -1,847.545256
| -1,860.367775
| -1,871.630306
| -1,713.727079
|
gdb_86510
|
CN1CC(C1)C#CC=O
| 5.37894
| 0.59448
| 0.58258
| 3.4294
| 87.34
| -0.2291
| -0.0604
| 0.1688
| 1,904.5982
| 0.145875
| -401.898181
| -401.888624
| -401.88768
| -401.934955
| 32.835
| -1,769.500079
| -1,779.501317
| -1,789.577229
| -1,649.698571
|
gdb_103851
|
CCC1(C)CC1C1CO1
| 2.76865
| 1.0987
| 0.91708
| 1.5757
| 86.38
| -0.2554
| 0.086
| 0.3415
| 1,396.6112
| 0.204269
| -388.263409
| -388.253428
| -388.252484
| -388.298289
| 37.392
| -2,146.602867
| -2,160.781433
| -2,173.822325
| -1,992.49356
|
gdb_60682
|
CC(C=O)(C=O)C1CC1
| 2.13183
| 1.37027
| 1.22714
| 2.3784
| 76.35
| -0.2492
| -0.0525
| 0.1968
| 1,152.3151
| 0.15565
| -423.028252
| -423.018402
| -423.017457
| -423.063316
| 35.135
| -1,863.049121
| -1,873.755052
| -1,884.423332
| -1,735.541174
|
gdb_75882
|
CC1(C)COC(=N)C1O
| 2.39624
| 1.56918
| 1.2147
| 2.4832
| 75.64
| -0.2674
| 0.0202
| 0.2876
| 1,105.9906
| 0.170491
| -440.314408
| -440.305249
| -440.304304
| -440.347649
| 35.194
| -1,893.667795
| -1,905.69526
| -1,916.956536
| -1,758.022312
|
gdb_87080
|
CC1OC1(C)C#CC#C
| 4.43357
| 0.71095
| 0.66943
| 1.9215
| 93.95
| -0.2426
| -0.0252
| 0.2174
| 1,694.7172
| 0.131672
| -384.624314
| -384.614358
| -384.613414
| -384.659306
| 35.95
| -1,746.592863
| -1,755.4558
| -1,764.938716
| -1,632.666721
|
gdb_33924
|
C#CC12CN1C=NCC2
| 3.50095
| 1.35842
| 1.16263
| 2.0677
| 79.54
| -0.2407
| -0.0072
| 0.2335
| 1,074.0437
| 0.136687
| -380.813078
| -380.805324
| -380.80438
| -380.845054
| 30.45
| -1,704.168862
| -1,714.412946
| -1,723.895862
| -1,587.989963
|
gdb_46850
|
N=C1N2CC2CNC1=O
| 2.70732
| 1.81827
| 1.18249
| 5.4025
| 71.03
| -0.2464
| -0.0384
| 0.2079
| 1,002.6661
| 0.127409
| -434.076196
| -434.068886
| -434.067941
| -434.108039
| 28.211
| -1,583.997751
| -1,593.630642
| -1,602.519934
| -1,473.856744
|
gdb_39751
|
C1NC11C2C3COC1C23
| 3.21496
| 1.68495
| 1.48547
| 0.9912
| 74.42
| -0.2328
| 0.084
| 0.3167
| 938.5608
| 0.150149
| -401.883295
| -401.876587
| -401.875643
| -401.914202
| 27.704
| -1,760.15898
| -1,771.947992
| -1,782.023904
| -1,636.675876
|
gdb_86343
|
CN1CC(O)C1C1CO1
| 2.1577
| 1.59636
| 1.07164
| 1.0314
| 75.31
| -0.2235
| 0.0693
| 0.2928
| 1,170.6347
| 0.169978
| -440.227023
| -440.217914
| -440.21697
| -440.261001
| 33.812
| -1,838.832921
| -1,850.891761
| -1,862.153665
| -1,703.649912
|
gdb_83192
|
OC1C2COC(=N)OC12
| 3.20728
| 1.45363
| 1.25259
| 3.273
| 65.65
| -0.2569
| 0.0427
| 0.2996
| 1,011.1697
| 0.125534
| -475.006701
| -474.999243
| -474.998299
| -475.038847
| 28.775
| -1,564.58827
| -1,574.128289
| -1,583.018209
| -1,454.741565
|
gdb_120100
|
COCC1C2C3NC3C12
| 4.04397
| 0.95935
| 0.87981
| 2.2095
| 79.52
| -0.2113
| 0.0701
| 0.2814
| 1,387.179
| 0.170505
| -403.034689
| -403.026215
| -403.02527
| -403.068244
| 32.37
| -1,854.817458
| -1,867.275394
| -1,878.53667
| -1,719.625036
|
gdb_76569
|
OC1C(O)C11OCC=C1
| 3.08443
| 1.29242
| 1.2525
| 3.0028
| 71.9
| -0.21
| 0.0052
| 0.2152
| 1,074.5935
| 0.135276
| -458.92866
| -458.92055
| -458.919606
| -458.961283
| 31.163
| -1,664.221011
| -1,674.241075
| -1,683.723991
| -1,548.296254
|
gdb_46678
|
O=C1OCC2C3CC12N3
| 2.97543
| 1.7811
| 1.36794
| 4.7495
| 68.82
| -0.2487
| -0.0044
| 0.2443
| 931.0851
| 0.126982
| -437.814585
| -437.808151
| -437.807207
| -437.845336
| 26.111
| -1,580.709604
| -1,590.89282
| -1,599.78274
| -1,470.243547
|
gdb_2785
|
COC1CCC1=O
| 4.30035
| 2.30349
| 1.60696
| 2.1314
| 58.19
| -0.2268
| -0.026
| 0.2009
| 771.7741
| 0.123559
| -345.646864
| -345.639549
| -345.638604
| -345.678501
| 25.703
| -1,431.76344
| -1,440.50464
| -1,448.802192
| -1,333.730219
|
gdb_56494
|
NC(C#N)C(C#C)C#N
| 2.18364
| 1.41068
| 0.88854
| 5.3832
| 72.37
| -0.2876
| -0.0085
| 0.2791
| 1,219.4991
| 0.099261
| -395.697967
| -395.688474
| -395.68753
| -395.732704
| 33.134
| -1,483.674122
| -1,490.160683
| -1,497.864611
| -1,388.976111
|
gdb_130889
|
c1nc(c(=O)[nH]n1)C=O
| 2.88004
| 1.56858
| 1.0155
| 3.2459
| 66.52
| -0.256
| -0.1251
| 0.1308
| 1,045.1636
| 0.078619
| -468.829668
| -468.822514
| -468.82157
| -468.861952
| 25.387
| -1,293.308599
| -1,299.484543
| -1,306.002479
| -1,209.930223
|
gdb_25445
|
c1nc(=O)ncn1C=O
| 5.37772
| 1.11543
| 0.92381
| 5.3599
| 66.48
| -0.2708
| -0.0889
| 0.1819
| 1,131.5988
| 0.078801
| -468.866057
| -468.858992
| -468.858048
| -468.898921
| 24.887
| -1,316.143024
| -1,322.374816
| -1,328.892752
| -1,233.128604
|
gdb_9062
|
CC(CCC#N)C=O
| 4.5409
| 0.86675
| 0.767
| 3.5094
| 70.04
| -0.2615
| -0.0358
| 0.2257
| 1,414.8522
| 0.139958
| -363.892314
| -363.882985
| -363.882041
| -363.927824
| 31.444
| -1,669.666535
| -1,678.921665
| -1,688.405208
| -1,558.198973
|
gdb_106941
|
OCC12CC1C(=O)CO2
| 3.8589
| 1.13692
| 1.01493
| 0.8736
| 68.92
| -0.2448
| -0.027
| 0.2178
| 1,171.1474
| 0.135254
| -458.960574
| -458.952312
| -458.951368
| -458.993789
| 30.939
| -1,684.247334
| -1,694.172016
| -1,703.654932
| -1,568.694061
|
gdb_16355
|
CC1NC(=O)C11CO1
| 2.63303
| 2.30732
| 1.4269
| 4.3072
| 62.35
| -0.2473
| 0.0113
| 0.2586
| 875.2968
| 0.117905
| -399.794792
| -399.787117
| -399.786173
| -399.826867
| 27.893
| -1,472.137369
| -1,480.652666
| -1,488.950218
| -1,371.629252
|
gdb_123444
|
C(C1CN1)N1C=CC=N1
| 5.26557
| 0.96216
| 0.84228
| 1.7394
| 78.43
| -0.2393
| 0.0202
| 0.2595
| 1,347.0473
| 0.150835
| -398.115728
| -398.107949
| -398.107005
| -398.149058
| 28.974
| -1,745.13767
| -1,756.253991
| -1,766.329903
| -1,622.81483
|
gdb_5122
|
Cc1c(ccn1C)O
| 3.298
| 2.01219
| 1.26956
| 1.5699
| 72.14
| -0.1756
| 0.0515
| 0.2271
| 946.7891
| 0.141495
| -363.897709
| -363.888925
| -363.88798
| -363.931155
| 31.174
| -1,673.051946
| -1,682.649068
| -1,692.131984
| -1,560.289206
|
gdb_55226
|
CC(=O)C1COC(=N)O1
| 3.04933
| 1.30908
| 1.0497
| 1.8552
| 66.04
| -0.2553
| -0.0377
| 0.2177
| 1,133.9981
| 0.123418
| -475.060225
| -475.051725
| -475.050781
| -475.094667
| 30.099
| -1,598.175062
| -1,607.061217
| -1,615.951137
| -1,489.769117
|
gdb_43038
|
O=C1C2OC3C2C13C#C
| 2.96154
| 1.66121
| 1.22161
| 3.3686
| 70.31
| -0.2342
| -0.0171
| 0.217
| 966.0653
| 0.087396
| -419.331518
| -419.324419
| -419.323475
| -419.363053
| 27.429
| -1,426.870125
| -1,433.971017
| -1,441.081949
| -1,337.260585
|
gdb_105595
|
CCC1(COC1=N)C=O
| 1.77796
| 1.68181
| 1.2149
| 2.1886
| 73.38
| -0.2612
| -0.0413
| 0.2199
| 1,130.0128
| 0.146111
| -439.093246
| -439.084004
| -439.08306
| -439.127828
| 32.934
| -1,755.229269
| -1,765.427546
| -1,775.503458
| -1,633.796238
|
gdb_45379
|
N=C1NC2CNC12C#N
| 2.21043
| 1.82761
| 1.27492
| 5.918
| 72.5
| -0.2513
| -0.0109
| 0.2404
| 999.7495
| 0.114122
| -412.952477
| -412.94479
| -412.943846
| -412.984666
| 29.078
| -1,494.434646
| -1,502.942413
| -1,511.239337
| -1,391.144155
|
gdb_94829
|
OC1COC2(CC2)C=C1
| 3.94106
| 1.15549
| 1.01093
| 1.6077
| 79.41
| -0.228
| 0.014
| 0.2421
| 1,209.1248
| 0.159376
| -423.010159
| -423.001898
| -423.000954
| -423.042828
| 32.479
| -1,851.6956
| -1,863.398643
| -1,874.067551
| -1,722.68477
|
gdb_26072
|
NC(C#N)C1=COC=C1
| 3.33314
| 1.19058
| 0.91074
| 2.2582
| 70.59
| -0.2365
| 0.0024
| 0.2388
| 1,204.0149
| 0.114378
| -416.833894
| -416.82591
| -416.824966
| -416.867129
| 29.268
| -1,580.897856
| -1,589.219881
| -1,597.516805
| -1,478.62393
|
gdb_99149
|
COC(=O)CC1CC1C
| 4.09711
| 0.74608
| 0.68884
| 1.5511
| 80.08
| -0.264
| 0.0192
| 0.2832
| 1,714.7945
| 0.180603
| -424.252092
| -424.241741
| -424.240797
| -424.289021
| 36.309
| -2,003.168115
| -2,015.33677
| -2,027.19167
| -1,863.459512
|
gdb_5443
|
C#Cc1c([nH]cn1)N
| 3.6654
| 1.96552
| 1.28334
| 4.4709
| 70.03
| -0.1947
| 0.0181
| 0.2128
| 879.4269
| 0.096821
| -357.647094
| -357.639836
| -357.638892
| -357.678279
| 27.348
| -1,355.598908
| -1,362.59877
| -1,369.71033
| -1,267.799103
|
gdb_123004
|
C1CC1(CCCCO)O
| 4.68157
| 0.54382
| 0.52801
| 2.1819
| 82.92
| -0.2532
| 0.0721
| 0.3253
| 2,134.8799
| 0.203556
| -425.407194
| -425.396351
| -425.395407
| -425.444029
| 39.368
| -2,100.153396
| -2,113.790422
| -2,126.831314
| -1,947.014845
|
gdb_52590
|
CC#CC(C#N)C1CN1
| 2.60941
| 0.98601
| 0.79417
| 3.3537
| 81.14
| -0.2574
| 0.0115
| 0.2689
| 1,475.2429
| 0.134749
| -380.82515
| -380.815349
| -380.814405
| -380.862046
| 33.394
| -1,711.744151
| -1,720.703724
| -1,730.18664
| -1,598.652596
|
gdb_118759
|
CCOC1(CN(C1)C)C
| 2.91838
| 0.95622
| 0.84042
| 1.4896
| 87.71
| -0.2051
| 0.0828
| 0.288
| 1,541.5902
| 0.214761
| -405.521158
| -405.510532
| -405.509588
| -405.556925
| 39.148
| -2,159.395893
| -2,174.057641
| -2,187.691529
| -1,998.849598
|
gdb_72765
|
CC12CCC1=CC1CC21
| 2.66088
| 1.70695
| 1.44943
| 0.4362
| 88.17
| -0.2166
| 0.0196
| 0.2361
| 1,024.2307
| 0.184161
| -349.928361
| -349.920708
| -349.919764
| -349.959797
| 32.035
| -2,073.375705
| -2,087.238634
| -2,099.093534
| -1,930.732241
|
gdb_64326
|
CC1(CCCC(=O)C1)C
| 2.34317
| 1.39266
| 1.12763
| 2.9764
| 85.19
| -0.2325
| -0.0088
| 0.2237
| 1,218.8849
| 0.205852
| -388.342983
| -388.333689
| -388.332745
| -388.37648
| 36.56
| -2,196.536269
| -2,211.145933
| -2,224.186825
| -2,041.559116
|
gdb_86355
|
CC1OC(C)C1CC#N
| 2.54468
| 1.19337
| 0.9099
| 3.0808
| 79.15
| -0.2556
| 0.0324
| 0.288
| 1,314.1163
| 0.169784
| -403.157218
| -403.147591
| -403.146646
| -403.192203
| 34.907
| -1,931.705508
| -1,943.439926
| -1,954.701203
| -1,797.410424
|
gdb_65543
|
OC1(CC2CC1C2)C#C
| 2.90139
| 1.51667
| 1.31031
| 1.0614
| 80.74
| -0.2541
| 0.0367
| 0.2908
| 1,039.9338
| 0.1596
| -385.843239
| -385.835253
| -385.834308
| -385.875199
| 32.588
| -1,883.627651
| -1,895.503886
| -1,906.172167
| -1,754.42794
|
gdb_116096
|
COC1CCNC(=O)O1
| 2.68959
| 1.32611
| 0.9307
| 4.4462
| 69.58
| -0.2533
| 0.0555
| 0.3087
| 1,241.5971
| 0.148561
| -476.268968
| -476.260189
| -476.259245
| -476.303135
| 31.568
| -1,728.820553
| -1,739.308738
| -1,749.38465
| -1,606.871081
|
gdb_100554
|
CCC(O)C(=O)N1CC1
| 2.70461
| 1.12384
| 0.84331
| 3.6933
| 77.23
| -0.2564
| -0.0096
| 0.2468
| 1,395.6314
| 0.169369
| -440.284832
| -440.274984
| -440.27404
| -440.320599
| 35.384
| -1,875.108589
| -1,886.7037
| -1,897.965604
| -1,741.048193
|
gdb_67116
|
OC12C3NC11COC2C31
| 2.71219
| 2.08795
| 1.78253
| 2.332
| 67.69
| -0.2348
| 0.0636
| 0.2984
| 828.7314
| 0.125804
| -437.756282
| -437.749866
| -437.748922
| -437.786638
| 26.815
| -1,544.123946
| -1,554.318458
| -1,563.208378
| -1,433.410024
|
gdb_110227
|
CC12CC(=O)N1C2CO
| 2.17951
| 1.56581
| 1.08552
| 3.9926
| 72.29
| -0.2501
| -0.0158
| 0.2342
| 1,150.0893
| 0.1461
| -439.06537
| -439.056415
| -439.055471
| -439.099249
| 33.189
| -1,737.736828
| -1,748.1152
| -1,758.191112
| -1,615.862658
|
gdb_125527
|
CC1=NN2C3CC3C2=C1
| 4.98854
| 1.27444
| 1.1529
| 2.4792
| 80.12
| -0.2286
| 0.0039
| 0.2325
| 1,091.29
| 0.137786
| -380.828898
| -380.821688
| -380.820744
| -380.860572
| 28.115
| -1,714.096054
| -1,724.681504
| -1,734.16442
| -1,597.727648
|
gdb_88909
|
OC1CC1CC#CC=O
| 6.00978
| 0.55178
| 0.52962
| 5.0817
| 81.06
| -0.2602
| -0.0547
| 0.2056
| 1,994.2355
| 0.133227
| -421.78181
| -421.772007
| -421.771063
| -421.819038
| 33.577
| -1,708.747168
| -1,717.705486
| -1,727.188402
| -1,595.968113
|
gdb_108524
|
OCC12COC1CCO2
| 2.69423
| 1.49639
| 1.21584
| 1.9505
| 70.17
| -0.2539
| 0.0721
| 0.326
| 1,077.4974
| 0.160244
| -460.146294
| -460.138182
| -460.137238
| -460.179166
| 30.969
| -1,800.445685
| -1,812.241599
| -1,822.910507
| -1,671.306216
|
gdb_125429
|
CC1=NC(=NO1)C1CN1
| 5.73665
| 0.97461
| 0.89013
| 2.6154
| 72.08
| -0.2481
| -0.0259
| 0.2222
| 1,301.4575
| 0.125287
| -434.052263
| -434.044179
| -434.043234
| -434.086054
| 28.64
| -1,568.979578
| -1,578.126777
| -1,587.016069
| -1,460.060958
|
gdb_93374
|
CC1NCC(=O)C2OC12
| 3.18943
| 1.4041
| 1.08229
| 3.7622
| 72.67
| -0.2293
| -0.0328
| 0.1965
| 1,119.074
| 0.147932
| -439.080196
| -439.07209
| -439.071146
| -439.112941
| 30.958
| -1,747.040277
| -1,757.951403
| -1,768.027315
| -1,624.454511
|
gdb_12921
|
CCC1C2CCC12C
| 3.21798
| 1.52635
| 1.27788
| 0.2374
| 82.47
| -0.2384
| 0.0895
| 0.3279
| 1,094.4639
| 0.200266
| -313.052652
| -313.043949
| -313.043005
| -313.085559
| 33.343
| -2,054.874857
| -2,068.966826
| -2,081.41535
| -1,908.910616
|
gdb_61148
|
CN(CC#N)C(=N)C#N
| 3.20949
| 1.0302
| 0.90173
| 3.3429
| 73.79
| -0.2658
| -0.0604
| 0.2054
| 1,269.6141
| 0.1121
| -413.003185
| -412.993731
| -412.992787
| -413.038775
| 32.019
| -1,526.254373
| -1,533.653331
| -1,541.950255
| -1,425.098039
|
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