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 |
Subsets and Splits