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_24485
|
c1cc2c(nc1)CC=C2
| 3.837
| 1.64
| 1.15708
| 1.7624
| 85.41
| -0.2231
| -0.0295
| 0.1936
| 1,007.8567
| 0.128496
| -363.695228
| -363.689001
| -363.688057
| -363.725593
| 25.691
| -1,779.163718
| -1,789.478083
| -1,798.368003
| -1,668.96749
|
gdb_86579
|
CC1NC(C1O)C(C)=O
| 2.86924
| 1.1504
| 0.91599
| 1.209
| 76.32
| -0.2314
| -0.0198
| 0.2117
| 1,325.3005
| 0.168767
| -440.284565
| -440.274464
| -440.273519
| -440.320457
| 36.137
| -1,874.941044
| -1,886.377395
| -1,897.638672
| -1,740.959087
|
gdb_125
|
COCC#N
| 29.69812
| 2.46416
| 2.34273
| 4.5445
| 40.22
| -0.2859
| 0.008
| 0.2939
| 509.5881
| 0.078474
| -247.198
| -247.192237
| -247.191293
| -247.226866
| 18.14
| -946.207643
| -951.478719
| -956.813173
| -884.694191
|
gdb_20817
|
CCc1cncnn1
| 4.87885
| 1.55761
| 1.29735
| 2.7102
| 68.73
| -0.2351
| -0.071
| 0.1641
| 943.5754
| 0.12031
| -358.859587
| -358.852472
| -358.851528
| -358.89192
| 25.43
| -1,488.597558
| -1,497.46426
| -1,505.761811
| -1,388.147172
|
gdb_65428
|
CC1(CN1CC#C)C=O
| 3.87949
| 0.97082
| 0.89957
| 2.9807
| 79.18
| -0.2413
| -0.0231
| 0.2183
| 1,314.0167
| 0.143775
| -401.890669
| -401.880896
| -401.879952
| -401.925475
| 35.28
| -1,764.786231
| -1,774.651928
| -1,784.72784
| -1,643.749785
|
gdb_26238
|
CC(O)C1=CN=C(N)O1
| 3.4399
| 1.05586
| 0.96433
| 2.3345
| 71.83
| -0.208
| 0.0216
| 0.2296
| 1,270.0482
| 0.136143
| -455.180456
| -455.171495
| -455.170551
| -455.214404
| 33.02
| -1,661.350158
| -1,670.835584
| -1,680.3185
| -1,545.896659
|
gdb_96307
|
OC1CCNCC(=O)C1
| 2.09259
| 1.53466
| 0.97732
| 2.0132
| 75.46
| -0.2286
| -0.0169
| 0.2117
| 1,220.4187
| 0.172285
| -440.299515
| -440.290825
| -440.289881
| -440.333016
| 33.478
| -1,884.322303
| -1,896.64407
| -1,907.905974
| -1,748.839973
|
gdb_29623
|
c1c(c(co1)OC=O)O
| 3.30922
| 1.14066
| 0.87184
| 1.6887
| 61.93
| -0.2287
| -0.0172
| 0.2115
| 1,214.5986
| 0.088295
| -493.727391
| -493.719542
| -493.718597
| -493.760526
| 28.125
| -1,401.93229
| -1,408.561295
| -1,415.671599
| -1,312.814716
|
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