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_90999
|
CC1OC2C3CC2C1O3
| 3.54856
| 1.564
| 1.522
| 1.8003
| 73.67
| -0.2263
| 0.0921
| 0.3184
| 960.4824
| 0.161735
| -423.011342
| -423.004563
| -423.003619
| -423.042184
| 28.328
| -1,852.437943
| -1,865.070955
| -1,875.739863
| -1,722.280654
|
gdb_115538
|
CCC1OCC1(C)C#C
| 2.55302
| 1.08927
| 1.01919
| 1.2026
| 85.15
| -0.2484
| 0.0432
| 0.2916
| 1,336.8958
| 0.179891
| -387.046213
| -387.036128
| -387.035184
| -387.081187
| 37.338
| -2,010.653043
| -2,022.989242
| -2,034.844142
| -1,869.973682
|
gdb_88366
|
CC(O)(C#N)C1CC1O
| 2.30614
| 1.4171
| 1.1631
| 5.2328
| 72.21
| -0.2866
| 0.029
| 0.3156
| 1,132.4133
| 0.145817
| -439.078745
| -439.069446
| -439.068501
| -439.112468
| 35.184
| -1,746.129761
| -1,756.292269
| -1,766.367554
| -1,624.157699
|
gdb_95534
|
OC1CCC=CC1C#N
| 2.23233
| 1.57678
| 1.14136
| 4.6217
| 77.21
| -0.2676
| -0.0027
| 0.265
| 1,112.8502
| 0.148967
| -401.97662
| -401.968244
| -401.9673
| -402.009604
| 31.768
| -1,818.721257
| -1,829.463584
| -1,839.539496
| -1,696.54149
|
gdb_7018
|
N=C(CC#N)OC=O
| 8.48519
| 0.92171
| 0.84807
| 2.4335
| 57.5
| -0.31
| -0.0491
| 0.261
| 1,222.3285
| 0.081982
| -414.689577
| -414.681582
| -414.680638
| -414.723105
| 26.507
| -1,257.852458
| -1,263.500667
| -1,270.01923
| -1,178.004448
|
gdb_77323
|
CC1C(NCC1=O)C#N
| 2.42318
| 1.32995
| 1.18753
| 3.1728
| 72.26
| -0.2574
| -0.0365
| 0.2209
| 1,120.3552
| 0.136469
| -418.040422
| -418.03183
| -418.030886
| -418.074099
| 31.368
| -1,710.153415
| -1,719.87102
| -1,729.353936
| -1,594.785886
|
gdb_26885
|
CC1=C(O)OC(=N)N=C1
| 3.12267
| 1.46589
| 1.00379
| 3.4897
| 74.98
| -0.217
| -0.051
| 0.166
| 1,120.5253
| 0.112761
| -453.988942
| -453.980747
| -453.979803
| -454.022842
| 29.709
| -1,541.516019
| -1,549.705012
| -1,558.001936
| -1,439.403362
|
gdb_100190
|
CC(CO)(C=O)C1CC1
| 2.15702
| 1.30408
| 1.0665
| 2.7128
| 78.32
| -0.2412
| -0.0178
| 0.2234
| 1,249.5103
| 0.179506
| -424.213996
| -424.203552
| -424.202608
| -424.250215
| 37.646
| -1,979.262532
| -1,991.372829
| -2,003.227729
| -1,839.108397
|
gdb_105793
|
CC1C2C3CN3C12CO
| 2.50229
| 1.47029
| 1.13935
| 1.9579
| 78.65
| -0.2174
| 0.065
| 0.2824
| 1,148.2267
| 0.170512
| -403.04481
| -403.036032
| -403.035088
| -403.078155
| 33.781
| -1,861.168476
| -1,873.43565
| -1,884.697554
| -1,725.844278
|
gdb_2376
|
CC1CC1C(N)=O
| 4.43512
| 1.98202
| 1.78638
| 3.3467
| 61.84
| -0.2437
| 0.0297
| 0.2734
| 778.3064
| 0.136667
| -325.807685
| -325.799975
| -325.799031
| -325.83934
| 28.182
| -1,520.409126
| -1,529.791013
| -1,538.682188
| -1,415.649636
|
gdb_46785
|
O=C1CC2CC(C2)CO1
| 2.82201
| 1.58905
| 1.24222
| 4.2732
| 74.96
| -0.2584
| 0.0094
| 0.2678
| 1,044.6413
| 0.161384
| -423.05048
| -423.042835
| -423.041891
| -423.083353
| 29.567
| -1,876.997391
| -1,889.086979
| -1,899.755887
| -1,748.114572
|
gdb_130619
|
c1c(=O)c(=O)cnon1
| 2.6901
| 1.71611
| 1.04773
| 0.7936
| 64.96
| -0.2839
| -0.1337
| 0.1502
| 1,002.5021
| 0.063403
| -488.589334
| -488.582014
| -488.581069
| -488.622741
| 25.826
| -1,154.76779
| -1,159.951014
| -1,165.875326
| -1,078.831671
|
gdb_129674
|
C(=N)Nc1c([nH]nn1)N
| 3.26419
| 1.39705
| 0.98723
| 3.1414
| 72.53
| -0.1911
| 0.0122
| 0.2033
| 1,117.5877
| 0.115913
| -446.30736
| -446.299518
| -446.298574
| -446.340107
| 29.552
| -1,419.57596
| -1,427.985208
| -1,436.282132
| -1,316.019405
|
gdb_29856
|
CN1C=C2CCN2C1=O
| 3.42288
| 1.49018
| 1.06125
| 4.0035
| 77.13
| -0.1835
| 0.0373
| 0.2208
| 1,109.7779
| 0.13759
| -418.028363
| -418.020222
| -418.019278
| -418.061595
| 29.572
| -1,702.586284
| -1,712.586895
| -1,722.069811
| -1,586.939513
|
gdb_117302
|
CCOC(=N)CC(C)=O
| 4.38844
| 0.70808
| 0.6249
| 3.4424
| 78.15
| -0.248
| -0.0248
| 0.2232
| 1,814.6226
| 0.167722
| -440.321661
| -440.310987
| -440.310043
| -440.359232
| 36.778
| -1,898.219118
| -1,909.295906
| -1,920.55781
| -1,765.290749
|
gdb_51042
|
C1C(CO1)(C#N)OC=O
| 2.34251
| 1.3338
| 0.9904
| 2.2945
| 63.45
| -0.2906
| -0.0293
| 0.2613
| 1,160.2261
| 0.098753
| -473.814741
| -473.806109
| -473.805165
| -473.849492
| 29.072
| -1,444.474262
| -1,451.500481
| -1,459.204409
| -1,349.63318
|
gdb_17793
|
C1CC(C1)C2CCC2
| 5.24622
| 1.16193
| 1.01348
| 0.0001
| 82.51
| -0.2697
| 0.0892
| 0.3589
| 1,226.6488
| 0.202138
| -313.05164
| -313.043657
| -313.042712
| -313.08442
| 30.681
| -2,054.239818
| -2,068.783594
| -2,081.23149
| -1,908.195883
|
gdb_55964
|
CC(=N)OC1CCC1=O
| 3.2363
| 1.09213
| 0.88842
| 4.0455
| 74.39
| -0.2443
| -0.0405
| 0.2037
| 1,329.6815
| 0.14531
| -439.097903
| -439.08858
| -439.087636
| -439.133313
| 33.136
| -1,758.151579
| -1,768.299027
| -1,778.374939
| -1,637.238124
|
gdb_76914
|
CC1(O)C(O)C1N1CC1
| 2.38952
| 1.26346
| 1.08516
| 1.5365
| 76.49
| -0.2192
| 0.0772
| 0.2964
| 1,224.8256
| 0.168419
| -440.225545
| -440.215862
| -440.214917
| -440.259979
| 36.33
| -1,837.905463
| -1,849.604113
| -1,860.865389
| -1,703.008598
|
gdb_32979
|
Cn1cncc1CCO
| 3.20547
| 1.0087
| 0.81963
| 2.6301
| 78.13
| -0.2149
| 0.0305
| 0.2454
| 1,396.0657
| 0.160241
| -419.239539
| -419.230196
| -419.229251
| -419.274683
| 33.067
| -1,834.758505
| -1,845.781955
| -1,856.450236
| -1,706.940569
|
gdb_3628
|
C1C2C3C2C2C1C32
| 4.40559
| 4.3555
| 3.24966
| 0.0269
| 61.98
| -0.2174
| 0.0936
| 0.3111
| 514.9266
| 0.128173
| -271.336957
| -271.332362
| -271.331418
| -271.364834
| 20.053
| -1,510.645714
| -1,521.094994
| -1,529.393173
| -1,410.765106
|
gdb_128394
|
CNC=[NH+]C1=CN=N[N-]1
| 7.33793
| 0.70123
| 0.64328
| 14.5971
| 90.87
| -0.1947
| -0.0599
| 0.1347
| 1,672.6686
| 0.125509
| -430.200776
| -430.191997
| -430.191053
| -430.235527
| 30.223
| -1,501.297712
| -1,510.008165
| -1,518.898085
| -1,392.621311
|
gdb_120819
|
CCCC1NC1CC=O
| 4.27362
| 0.59814
| 0.56399
| 3.2642
| 85.05
| -0.2391
| -0.0186
| 0.2206
| 2,014.6148
| 0.192344
| -404.338704
| -404.328193
| -404.327249
| -404.376125
| 36.807
| -2,045.246986
| -2,058.203792
| -2,070.651688
| -1,899.109553
|
gdb_77360
|
CN1C(COC1=O)C=O
| 3.09007
| 1.26586
| 0.94409
| 2.0544
| 66.42
| -0.26
| -0.053
| 0.2071
| 1,179.1176
| 0.123813
| -475.075709
| -475.067039
| -475.066094
| -475.109954
| 29.94
| -1,607.891411
| -1,616.670889
| -1,625.560182
| -1,499.361847
|
gdb_116771
|
CCC(O)CN=COC
| 3.79385
| 0.65959
| 0.59652
| 1.9812
| 83.11
| -0.2331
| 0.0263
| 0.2594
| 1,936.6701
| 0.190884
| -441.475797
| -441.46432
| -441.463376
| -441.513507
| 39.425
| -1,994.598225
| -2,006.94823
| -2,019.396126
| -1,848.386118
|
gdb_68394
|
OC12CC(C1)CN1CC21
| 2.52899
| 1.94313
| 1.4301
| 2.2771
| 77.45
| -0.2196
| 0.0717
| 0.2913
| 971.5901
| 0.173172
| -403.110596
| -403.103332
| -403.102388
| -403.14158
| 30.914
| -1,902.449783
| -1,915.667005
| -1,926.928909
| -1,765.644036
|
gdb_77461
|
CC12C(O)C1(O)CC2O
| 2.46381
| 1.42554
| 1.17384
| 2.4049
| 71.97
| -0.2361
| 0.0534
| 0.2896
| 1,119.0749
| 0.156775
| -460.121022
| -460.111532
| -460.110588
| -460.154603
| 36.139
| -1,784.587278
| -1,795.518485
| -1,806.187393
| -1,655.892712
|
gdb_76026
|
NC1C(C#C)C1(O)C#N
| 2.63279
| 1.24843
| 1.07937
| 3.5213
| 75.07
| -0.2468
| -0.0032
| 0.2436
| 1,143.176
| 0.110258
| -416.755904
| -416.746434
| -416.74549
| -416.789996
| 34.289
| -1,531.958429
| -1,539.347975
| -1,547.644899
| -1,430.222278
|
gdb_73178
|
CC12OCC1OC2C#C
| 2.46874
| 1.51482
| 1.38595
| 1.5634
| 74.14
| -0.2445
| 0.0154
| 0.2599
| 1,034.4864
| 0.1337
| -421.747928
| -421.739521
| -421.738577
| -421.7809
| 31.7
| -1,687.485908
| -1,697.320229
| -1,706.803145
| -1,572.036174
|
gdb_96266
|
CC1CC(=O)NCCO1
| 2.22068
| 1.52794
| 0.97327
| 2.98
| 76.26
| -0.2373
| 0.0295
| 0.2668
| 1,227.4072
| 0.17222
| -440.327577
| -440.318827
| -440.317882
| -440.361038
| 33.346
| -1,901.931461
| -1,914.215577
| -1,925.476854
| -1,766.42403
|
gdb_67414
|
NC12C3NC1CC23C#N
| 2.80567
| 1.54542
| 1.29996
| 3.0782
| 75.05
| -0.2326
| 0.0153
| 0.2479
| 1,001.1525
| 0.12602
| -396.87083
| -396.863045
| -396.862101
| -396.903289
| 29.636
| -1,591.80459
| -1,601.140042
| -1,610.029962
| -1,482.306152
|
gdb_52664
|
CC#CC(O)C(O)C#C
| 3.60763
| 0.8244
| 0.69366
| 1.0471
| 80.57
| -0.2469
| 0.0216
| 0.2685
| 1,600.1627
| 0.130854
| -421.750667
| -421.739505
| -421.738561
| -421.789433
| 38.023
| -1,689.204655
| -1,697.310189
| -1,706.793105
| -1,577.390709
|
gdb_53710
|
CC#CCCCNC=O
| 5.28014
| 0.4544
| 0.44894
| 3.7144
| 86.78
| -0.2431
| 0.0305
| 0.2736
| 2,444.1105
| 0.16896
| -403.157122
| -403.145973
| -403.145029
| -403.197169
| 36.929
| -1,931.645267
| -1,942.424617
| -1,953.686521
| -1,800.526634
|
gdb_61111
|
OC(CC#N)(C#C)C#N
| 2.50672
| 1.25847
| 1.0332
| 6.0749
| 68.83
| -0.3144
| -0.0319
| 0.2825
| 1,145.3022
| 0.085971
| -415.577899
| -415.568582
| -415.567638
| -415.612201
| 32.683
| -1,420.60131
| -1,426.309759
| -1,433.420691
| -1,332.367897
|
gdb_78005
|
CN1CC2(C#N)C(N)C12
| 3.02737
| 1.27692
| 1.05646
| 4.83
| 79.49
| -0.2189
| 0.0177
| 0.2367
| 1,168.8373
| 0.148298
| -398.086577
| -398.07784
| -398.076895
| -398.119632
| 32.834
| -1,726.845155
| -1,737.360323
| -1,747.435607
| -1,604.34975
|
gdb_18089
|
OCCN1C2CCC12
| 4.99915
| 1.2261
| 1.19435
| 2.946
| 71.92
| -0.244
| 0.0861
| 0.33
| 1,080.042
| 0.166416
| -365.007154
| -364.999464
| -364.99852
| -365.039617
| 29.355
| -1,741.387048
| -1,753.447771
| -1,764.117307
| -1,614.636505
|
gdb_125830
|
Cc1c(non1)C2CC2
| 3.01648
| 1.29596
| 0.98204
| 4.1102
| 74.98
| -0.2669
| -0.0342
| 0.2328
| 1,205.4746
| 0.135962
| -417.968657
| -417.960451
| -417.959507
| -418.002662
| 29.878
| -1,665.120232
| -1,675.080055
| -1,684.562971
| -1,549.958525
|
gdb_37836
|
C1OCC23OC4C2OC134
| 3.0668
| 1.96847
| 1.69859
| 1.0465
| 63.77
| -0.2437
| 0.0427
| 0.2865
| 824.949
| 0.112086
| -457.615325
| -457.608872
| -457.607928
| -457.646267
| 25.61
| -1,467.943099
| -1,477.225839
| -1,485.522763
| -1,364.33446
|
gdb_11021
|
CC12CN=C(N)C1O2
| 4.41099
| 1.73052
| 1.44995
| 1.9449
| 65.94
| -0.2292
| 0.0173
| 0.2466
| 887.0132
| 0.131287
| -379.923347
| -379.916045
| -379.915101
| -379.954388
| 28.331
| -1,540.53585
| -1,550.173761
| -1,559.064308
| -1,432.641325
|
gdb_26814
|
c1c([nH]c(c1O)O)C#N
| 3.88468
| 1.08843
| 0.85133
| 5.0543
| 72.01
| -0.2033
| -0.0163
| 0.187
| 1,228.2081
| 0.089671
| -452.787835
| -452.779571
| -452.778626
| -452.820593
| 30.213
| -1,415.662187
| -1,422.030775
| -1,429.14108
| -1,326.203876
|
gdb_114600
|
CCC1OC2CC12C=O
| 3.36693
| 1.05998
| 0.92803
| 2.0298
| 77.73
| -0.2493
| -0.0308
| 0.2185
| 1,314.8701
| 0.157284
| -423.001009
| -422.992041
| -422.991097
| -423.034963
| 32.974
| -1,845.953893
| -1,857.213287
| -1,867.882195
| -1,717.749412
|
gdb_108936
|
CNC1=NC2(CC2)CO1
| 4.72872
| 1.01444
| 0.90949
| 1.6053
| 80.17
| -0.1981
| 0.0612
| 0.2593
| 1,333.4217
| 0.160134
| -419.213563
| -419.204707
| -419.203763
| -419.247768
| 32.472
| -1,818.458331
| -1,829.787379
| -1,840.456287
| -1,690.051164
|
gdb_42398
|
O=C(CC1CO1)C1CN1
| 5.11832
| 0.74809
| 0.72987
| 1.71
| 73.26
| -0.2588
| -0.0308
| 0.228
| 1,565.6014
| 0.146686
| -439.049223
| -439.040297
| -439.039353
| -439.084524
| 31.558
| -1,727.604441
| -1,738.00101
| -1,748.076922
| -1,606.622588
|
gdb_27466
|
OC1=NC(=N)N=CC=C1
| 2.57659
| 1.7566
| 1.17254
| 4.0574
| 73.34
| -0.2502
| -0.0875
| 0.1628
| 1,003.9037
| 0.10317
| -432.892108
| -432.885038
| -432.884094
| -432.923701
| 27.157
| -1,468.823494
| -1,476.829881
| -1,484.533809
| -1,371.896571
|
gdb_114727
|
OCC1CC2OC2C1=O
| 2.80437
| 1.44314
| 1.15047
| 3.9246
| 67.64
| -0.2518
| -0.0449
| 0.2068
| 1,076.0337
| 0.136308
| -458.964226
| -458.956287
| -458.955343
| -458.997093
| 29.933
| -1,686.538997
| -1,696.666364
| -1,706.14928
| -1,570.767351
|
gdb_3428
|
O=C1NCC2OC12
| 5.06186
| 2.96878
| 2.11094
| 4.0786
| 49.96
| -0.2449
| 0.0066
| 0.2514
| 592.5765
| 0.091935
| -360.527434
| -360.521917
| -360.520973
| -360.556704
| 20.606
| -1,208.558489
| -1,215.761664
| -1,222.280855
| -1,128.78829
|
gdb_122410
|
OCCCC1CC(=O)O1
| 5.03301
| 0.61621
| 0.58137
| 4.8009
| 72.91
| -0.2711
| 0.0121
| 0.2832
| 1,866.9826
| 0.158071
| -460.188701
| -460.179188
| -460.178244
| -460.224406
| 33.55
| -1,827.056459
| -1,837.973233
| -1,848.642142
| -1,699.694723
|
gdb_56862
|
CC(C#C)C1CC(=O)N1
| 2.64658
| 1.20232
| 1.00708
| 3.9633
| 77.77
| -0.2478
| 0.0366
| 0.2844
| 1,235.7586
| 0.145825
| -401.941049
| -401.931725
| -401.930781
| -401.975585
| 34.386
| -1,796.400135
| -1,806.547583
| -1,816.623495
| -1,675.194261
|
gdb_5421
|
c1coc(=O)n1C=O
| 4.10352
| 2.06493
| 1.37368
| 5.9388
| 54.08
| -0.2471
| -0.0415
| 0.2056
| 796.6854
| 0.072411
| -434.597566
| -434.591189
| -434.590245
| -434.6284
| 22.716
| -1,212.385666
| -1,218.160631
| -1,224.086199
| -1,137.584711
|
gdb_159
|
C1CCCC1
| 6.46711
| 6.46539
| 3.72933
| 0.001
| 52
| -0.3078
| 0.0844
| 0.3922
| 414.0869
| 0.140316
| -196.432825
| -196.427608
| -196.426663
| -196.462198
| 18.624
| -1,378.157229
| -1,388.214943
| -1,396.513749
| -1,284.09865
|
gdb_52525
|
CC#CC(=O)C1(CC1)O
| 3.47141
| 0.93714
| 0.78957
| 3.2679
| 81.49
| -0.2466
| -0.0521
| 0.1945
| 1,467.8017
| 0.132334
| -421.802946
| -421.7929
| -421.791956
| -421.839571
| 34.97
| -1,722.010198
| -1,730.816032
| -1,740.298948
| -1,608.852755
|
gdb_22059
|
CC(=NO)CNC(=O)C
| 3.9506
| 0.74343
| 0.71351
| 3.0254
| 77.38
| -0.2431
| 0.0046
| 0.2477
| 1,630.2493
| 0.156238
| -456.34554
| -456.334617
| -456.333673
| -456.38398
| 37.315
| -1,764.599234
| -1,774.630593
| -1,785.299501
| -1,638.593544
|
gdb_30361
|
CC1CCN2C=CN=C12
| 2.90911
| 1.67712
| 1.11907
| 3.6592
| 81.45
| -0.2104
| 0.0396
| 0.25
| 1,094.4672
| 0.16322
| -382.128703
| -382.121144
| -382.1202
| -382.160718
| 29.411
| -1,901.88377
| -1,914.027324
| -1,924.696232
| -1,772.358382
|
gdb_40838
|
C1OC1C1CCOCO1
| 3.70063
| 1.14372
| 0.98443
| 2.6676
| 71.53
| -0.2586
| 0.0879
| 0.3464
| 1,222.7398
| 0.160566
| -460.136585
| -460.128685
| -460.12774
| -460.16948
| 30.001
| -1,794.3532
| -1,806.282146
| -1,816.950427
| -1,665.228163
|
gdb_123285
|
C#CC#Cc1n[nH]nn1
| 10.28819
| 0.69154
| 0.64799
| 2.1007
| 85.45
| -0.2537
| -0.0624
| 0.1913
| 1,567.5883
| 0.066664
| -410.514906
| -410.507623
| -410.506679
| -410.547334
| 25.973
| -1,220.540146
| -1,225.747215
| -1,231.672155
| -1,144.141552
|
gdb_106771
|
CCC12CC1(O)CC2C
| 1.99528
| 1.56074
| 1.11362
| 0.9938
| 86.11
| -0.2376
| 0.0806
| 0.3182
| 1,239.591
| 0.20444
| -388.270557
| -388.260702
| -388.259758
| -388.304754
| 38.032
| -2,151.088302
| -2,165.345934
| -2,178.386826
| -1,996.550405
|
gdb_110321
|
CN1CC2(O)C(CO)C12
| 2.0022
| 1.48639
| 1.03314
| 1.5334
| 76.11
| -0.2016
| 0.0659
| 0.2675
| 1,225.4514
| 0.169187
| -440.214143
| -440.204519
| -440.203575
| -440.24852
| 35.768
| -1,830.750605
| -1,842.486278
| -1,853.748182
| -1,695.817972
|
gdb_52476
|
CC#CC#CC(O)C#N
| 4.55023
| 0.55144
| 0.50371
| 4.7017
| 90.74
| -0.2556
| -0.0422
| 0.2134
| 2,094.4532
| 0.098173
| -399.503678
| -399.493608
| -399.492664
| -399.542632
| 33.329
| -1,522.631136
| -1,528.756251
| -1,536.460179
| -1,430.939521
|
gdb_53220
|
CC#CC1CC(=O)C=C1
| 4.4984
| 0.7793
| 0.72226
| 3.6942
| 84.81
| -0.237
| -0.0469
| 0.1902
| 1,579.5941
| 0.135013
| -384.703539
| -384.69446
| -384.693516
| -384.739938
| 31.805
| -1,796.307263
| -1,805.720526
| -1,815.203442
| -1,683.264027
|
gdb_1017
|
C#Cc1cc[nH]c1
| 9.0876
| 1.91529
| 1.58189
| 2.834
| 65.16
| -0.2054
| 0.0167
| 0.2222
| 727.2033
| 0.091471
| -286.24688
| -286.240878
| -286.239934
| -286.276357
| 23.043
| -1,305.860034
| -1,312.760123
| -1,319.279314
| -1,226.731777
|
gdb_130060
|
C#CCn1nc(nn1)N
| 4.19845
| 1.02299
| 0.90686
| 2.3711
| 70.17
| -0.2349
| -0.0194
| 0.2155
| 1,251.6501
| 0.101544
| -428.994063
| -428.98591
| -428.984965
| -429.027577
| 29.522
| -1,371.926064
| -1,379.252232
| -1,386.955532
| -1,275.844396
|
gdb_64463
|
CC1(O)COCOC1=N
| 2.25733
| 1.73778
| 1.33464
| 2.5441
| 68.42
| -0.2637
| 0.013
| 0.2767
| 1,021.218
| 0.147718
| -476.230974
| -476.222482
| -476.221537
| -476.264046
| 32.406
| -1,704.978976
| -1,715.647257
| -1,725.722541
| -1,582.342382
|
gdb_16268
|
O=C1OC2CC12C#C
| 3.51835
| 1.98972
| 1.43995
| 3.9786
| 61.8
| -0.2625
| -0.0109
| 0.2516
| 824.3648
| 0.082467
| -381.29796
| -381.291255
| -381.29031
| -381.328832
| 25.203
| -1,309.660229
| -1,316.119179
| -1,322.637115
| -1,228.761768
|
gdb_123381
|
C#CCNc1ccon1
| 3.61515
| 1.01351
| 0.95272
| 2.9799
| 72.14
| -0.228
| -0.0004
| 0.2275
| 1,246.5802
| 0.112646
| -416.753991
| -416.745847
| -416.744903
| -416.788074
| 29.734
| -1,530.758005
| -1,538.979628
| -1,547.276552
| -1,429.016206
|
gdb_89451
|
CN1CC2(O)CC=CC12
| 2.49744
| 1.61865
| 1.22969
| 1.1401
| 80.71
| -0.2067
| 0.0198
| 0.2265
| 1,096.2884
| 0.170814
| -403.12809
| -403.11961
| -403.118665
| -403.160976
| 33.053
| -1,913.427426
| -1,925.881597
| -1,937.142873
| -1,777.815201
|
gdb_66305
|
OC1(COCC1=O)C=O
| 2.41438
| 1.52905
| 1.26322
| 2.5805
| 63.15
| -0.2493
| -0.0659
| 0.1834
| 1,021.2929
| 0.110653
| -494.915211
| -494.906988
| -494.906044
| -494.948282
| 30.004
| -1,519.44841
| -1,527.619832
| -1,535.916756
| -1,416.919715
|
gdb_110613
|
CCN1C2C3CC3(O)C12
| 3.11036
| 1.28848
| 1.1495
| 1.7349
| 79.08
| -0.2302
| 0.0682
| 0.2984
| 1,165.3359
| 0.170181
| -403.077452
| -403.068788
| -403.067843
| -403.110702
| 33.548
| -1,881.651625
| -1,893.990334
| -1,905.251611
| -1,746.267813
|
gdb_20871
|
CCCc1conn1
| 6.74975
| 1.04119
| 0.9604
| 3.6628
| 66.8
| -0.2671
| -0.0363
| 0.2308
| 1,209.3795
| 0.130193
| -379.909579
| -379.901828
| -379.900884
| -379.942593
| 27.457
| -1,531.896306
| -1,541.252465
| -1,550.143013
| -1,425.239856
|
gdb_121939
|
CCOCC(C)C1CC1
| 3.87521
| 0.66371
| 0.60148
| 0.9103
| 90.91
| -0.2483
| 0.0922
| 0.3406
| 1,972.2803
| 0.226862
| -389.479479
| -389.468389
| -389.467445
| -389.516637
| 39.901
| -2,281.846117
| -2,297.105881
| -2,311.332765
| -2,115.795313
|
gdb_39801
|
C1OC11C2OC1C21CO1
| 3.55475
| 1.46827
| 1.1961
| 1.8752
| 65.87
| -0.2594
| 0.0521
| 0.3115
| 1,006.6564
| 0.110828
| -457.617946
| -457.610907
| -457.609963
| -457.649354
| 27.572
| -1,469.5878
| -1,478.50282
| -1,486.799744
| -1,366.271581
|
gdb_82402
|
CC1C2CC2NCC1=O
| 2.29897
| 1.77835
| 1.14302
| 3.2192
| 78.52
| -0.218
| -0.0087
| 0.2092
| 1,105.3977
| 0.172067
| -403.15148
| -403.143031
| -403.142087
| -403.1849
| 32.744
| -1,928.104861
| -1,940.578485
| -1,951.840389
| -1,792.827726
|
gdb_18685
|
O=C1COCC2OC12
| 3.23463
| 2.35148
| 1.57021
| 2.6284
| 57.52
| -0.246
| -0.0397
| 0.2062
| 784.0633
| 0.107801
| -419.66409
| -419.65759
| -419.656646
| -419.694924
| 24.291
| -1,402.391626
| -1,410.755694
| -1,418.460249
| -1,307.842335
|
gdb_26521
|
OC12CC1N1C=NC=C21
| 4.01536
| 1.48021
| 1.23446
| 3.1375
| 71.47
| -0.2208
| 0.0057
| 0.2264
| 976.5249
| 0.114632
| -416.764546
| -416.757845
| -416.756901
| -416.795503
| 26.727
| -1,537.381362
| -1,546.508481
| -1,554.805405
| -1,433.67797
|
gdb_26514
|
CC12CC1C1=CN=CN21
| 3.77814
| 1.51822
| 1.24673
| 4.285
| 78.84
| -0.2129
| 0.0182
| 0.2311
| 1,014.5812
| 0.138017
| -380.845458
| -380.838294
| -380.83735
| -380.876912
| 28.192
| -1,724.487603
| -1,735.101918
| -1,744.584834
| -1,607.981145
|
gdb_11818
|
CN1CC2(C1=O)CC2
| 3.91823
| 1.66899
| 1.31205
| 3.5172
| 71.84
| -0.2392
| 0.0361
| 0.2752
| 965.3259
| 0.142211
| -363.871886
| -363.863847
| -363.862903
| -363.904496
| 28.829
| -1,656.847781
| -1,666.912398
| -1,676.395941
| -1,543.560443
|
gdb_90918
|
CC1OC2C3CC12CO3
| 3.52138
| 1.4445
| 1.37547
| 2.5353
| 75.34
| -0.2334
| 0.0467
| 0.2801
| 1,015.7607
| 0.159954
| -422.907911
| -422.900663
| -422.899719
| -422.939133
| 29.853
| -1,787.53406
| -1,799.87277
| -1,810.541678
| -1,657.615224
|
gdb_125127
|
CC1=C(OC=N)C=NO1
| 3.30184
| 1.12353
| 0.86478
| 1.8899
| 71.38
| -0.2488
| -0.0232
| 0.2256
| 1,275.7081
| 0.11167
| -453.93208
| -453.923624
| -453.92268
| -453.966399
| 29.393
| -1,505.834602
| -1,513.859815
| -1,522.156739
| -1,403.984872
|
gdb_106054
|
COC12C3OC(C13)C2O
| 2.70415
| 1.66184
| 1.32629
| 1.1529
| 66.7
| -0.2216
| 0.0703
| 0.2919
| 994.8773
| 0.135002
| -458.873876
| -458.865995
| -458.865051
| -458.906361
| 30.182
| -1,629.843558
| -1,640.007322
| -1,649.490238
| -1,513.832205
|
gdb_48153
|
C1CC(C1)NC(=N)C=O
| 5.11676
| 0.73131
| 0.69932
| 3.7378
| 81.05
| -0.2323
| -0.0678
| 0.1645
| 1,630.8027
| 0.158997
| -419.207948
| -419.198662
| -419.197718
| -419.243795
| 33.311
| -1,814.934868
| -1,825.994087
| -1,836.662995
| -1,687.558071
|
gdb_130211
|
NC1=NNN=C(N)C1=N
| 2.52302
| 1.84862
| 1.07056
| 1.4444
| 77.53
| -0.1827
| -0.0313
| 0.1515
| 1,046.0456
| 0.115998
| -446.300727
| -446.292836
| -446.291891
| -446.332632
| 31.056
| -1,415.413693
| -1,423.792193
| -1,432.08849
| -1,311.328775
|
gdb_112883
|
CCN1CC(C)CC1=O
| 2.52789
| 1.19785
| 0.89228
| 3.6519
| 83.69
| -0.231
| 0.0387
| 0.2697
| 1,391.5412
| 0.194837
| -404.411775
| -404.40212
| -404.401176
| -404.446776
| 35.501
| -2,091.099696
| -2,104.59365
| -2,117.041546
| -1,943.443691
|
gdb_74462
|
CC1=CC2(CC2)C(=O)N1
| 2.99538
| 1.40125
| 1.03817
| 3.4286
| 80.84
| -0.2025
| 0.0029
| 0.2054
| 1,170.9852
| 0.147959
| -401.998074
| -401.989666
| -401.988722
| -402.030814
| 32.257
| -1,832.183835
| -1,842.906082
| -1,852.981994
| -1,709.850956
|
gdb_98352
|
CCC(=O)C(C)NC=O
| 3.71454
| 0.82041
| 0.7359
| 2.9053
| 77.33
| -0.2508
| -0.029
| 0.2217
| 1,586.5617
| 0.16845
| -440.342289
| -440.331762
| -440.330818
| -440.378971
| 36.701
| -1,911.163373
| -1,922.332406
| -1,933.59431
| -1,777.677149
|
gdb_69035
|
OC12CC1(OC2=O)C#N
| 2.83575
| 1.42023
| 1.18317
| 5.0397
| 61.5
| -0.2877
| -0.0436
| 0.2441
| 1,008.5237
| 0.075857
| -472.611631
| -472.603908
| -472.602963
| -472.644046
| 28.013
| -1,317.363529
| -1,323.183048
| -1,329.700356
| -1,234.427547
|
gdb_88120
|
CC1CC11COCC1=O
| 2.57771
| 1.43834
| 1.09343
| 2.3235
| 76.66
| -0.24
| -0.0217
| 0.2183
| 1,159.1973
| 0.158902
| -423.039772
| -423.031154
| -423.03021
| -423.0732
| 32.139
| -1,870.278024
| -1,881.757046
| -1,892.425954
| -1,741.743473
|
gdb_15299
|
O=CN1CC1CC#C
| 3.50841
| 1.40772
| 1.11948
| 3.3631
| 68.16
| -0.2526
| -0.0011
| 0.2515
| 1,042.0758
| 0.116993
| -362.617987
| -362.609848
| -362.608903
| -362.651112
| 28.881
| -1,497.866493
| -1,506.091253
| -1,514.388177
| -1,398.273285
|
gdb_108951
|
CCC1=NC2C(O)C2O1
| 3.01811
| 1.37507
| 1.22641
| 0.4407
| 71.87
| -0.2368
| 0.0185
| 0.2553
| 1,095.8913
| 0.147363
| -439.08246
| -439.073772
| -439.072828
| -439.116566
| 31.675
| -1,748.460957
| -1,759.006873
| -1,769.082785
| -1,626.729231
|
gdb_30848
|
CNc1c(nc(o1)N)N
| 2.37205
| 1.43061
| 0.92803
| 0.6793
| 73.91
| -0.1739
| 0.0448
| 0.2187
| 1,246.7897
| 0.137481
| -451.347182
| -451.33793
| -451.336985
| -451.381233
| 33.615
| -1,605.097113
| -1,614.399307
| -1,623.881595
| -1,489.348058
|
gdb_15953
|
C#CC1CCC11CO1
| 3.10154
| 1.90164
| 1.34636
| 1.7061
| 70.71
| -0.2506
| 0.041
| 0.2915
| 922.6945
| 0.129201
| -346.536988
| -346.529433
| -346.528489
| -346.568824
| 28.702
| -1,595.643063
| -1,605.123469
| -1,614.014016
| -1,488.863621
|
gdb_104961
|
CNC1(CC1)C(=O)C#N
| 2.1226
| 1.6004
| 1.06843
| 3.4258
| 74.65
| -0.2434
| -0.0848
| 0.1586
| 1,142.6565
| 0.13435
| -418.003605
| -417.994213
| -417.993269
| -418.038158
| 33.616
| -1,687.050416
| -1,696.266014
| -1,705.74893
| -1,572.232585
|
gdb_118308
|
OCCC(O)COC=O
| 5.79778
| 0.58198
| 0.54954
| 4.6603
| 70.21
| -0.2718
| 0.0128
| 0.2847
| 1,931.565
| 0.156348
| -497.307541
| -497.297023
| -497.296079
| -497.344242
| 36.197
| -1,764.953776
| -1,775.239276
| -1,785.908184
| -1,637.961015
|
gdb_48884
|
O=CC12CN3C(CC1)C23
| 3.27734
| 1.50922
| 1.26369
| 1.5052
| 74.9
| -0.2369
| -0.0318
| 0.205
| 1,014.9105
| 0.149154
| -401.919687
| -401.912448
| -401.911504
| -401.951467
| 28.563
| -1,782.995287
| -1,794.451092
| -1,804.527004
| -1,660.059999
|
gdb_110885
|
COC1C2OC(C)OC12
| 2.57076
| 1.51806
| 1.27148
| 1.4965
| 71.58
| -0.2348
| 0.077
| 0.3118
| 1,086.7643
| 0.15786
| -460.123995
| -460.115271
| -460.114327
| -460.157712
| 32.182
| -1,786.452862
| -1,797.864741
| -1,808.533649
| -1,657.843637
|
gdb_94357
|
CC1OCC11OC1C=O
| 2.94212
| 1.09875
| 0.99791
| 1.2215
| 70.26
| -0.2635
| -0.0491
| 0.2144
| 1,236.7373
| 0.13283
| -458.92791
| -458.919058
| -458.918114
| -458.962117
| 31.573
| -1,663.75038
| -1,673.304832
| -1,682.787748
| -1,548.819596
|
gdb_67752
|
CC12C=CC3=CCC1C23
| 2.84912
| 1.96162
| 1.38445
| 0.6614
| 86.74
| -0.1887
| -0.0148
| 0.1739
| 971.7818
| 0.160264
| -348.694468
| -348.687213
| -348.686269
| -348.7255
| 30.152
| -1,926.948362
| -1,939.283934
| -1,949.952842
| -1,797.422347
|
gdb_90526
|
CC1CN2C(CC12)C#N
| 4.38495
| 1.02846
| 0.94615
| 5.3656
| 79.87
| -0.2364
| 0.0143
| 0.2507
| 1,275.529
| 0.160255
| -382.039549
| -382.031211
| -382.030267
| -382.07336
| 31.365
| -1,845.938833
| -1,857.593557
| -1,868.262465
| -1,717.540451
|
gdb_98804
|
CNC(=O)C1CCC1=O
| 2.80815
| 1.23271
| 0.90812
| 1.5761
| 74.66
| -0.2429
| -0.0352
| 0.2077
| 1,285.4299
| 0.146484
| -439.130934
| -439.121518
| -439.120574
| -439.166407
| 33.007
| -1,778.878828
| -1,788.967918
| -1,799.04383
| -1,658.004907
|
gdb_81403
|
OC1C2CC1C(N2)C#N
| 4.16029
| 1.14477
| 1.08614
| 5.436
| 72
| -0.241
| 0.0255
| 0.2666
| 1,120.764
| 0.138181
| -417.982425
| -417.974884
| -417.97394
| -418.014319
| 29.607
| -1,673.759776
| -1,684.136892
| -1,693.619808
| -1,557.273398
|
gdb_26561
|
c1coc(c(c1=O)O)N
| 2.42255
| 1.89406
| 1.06415
| 4.1564
| 69.97
| -0.2032
| -0.0306
| 0.1727
| 1,032.4559
| 0.102191
| -473.876082
| -473.868507
| -473.867562
| -473.907869
| 29.223
| -1,482.966292
| -1,490.655787
| -1,498.359088
| -1,386.265272
|
gdb_114757
|
OCC1CN2CC2C1O
| 2.42241
| 1.44881
| 1.09889
| 2.0982
| 73.68
| -0.2263
| 0.0614
| 0.2878
| 1,152.7496
| 0.171799
| -440.246866
| -440.238005
| -440.237061
| -440.280477
| 33.593
| -1,851.284582
| -1,863.499045
| -1,874.760949
| -1,715.871277
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.