crystal_id
int64 | Zeolite
string | SMILES
string | InchiKey
string | Ligand formula
string | Loading
int64 | SCScore
float64 | Volume (Angstrom3)
float64 | Axis 1 (Angstrom)
float64 | Axis 2 (Angstrom)
float64 | In literature?
int64 | lattice
list | nxyz
list | Binding (SiO2)
float64 | Binding (OSDA)
float64 | Directivity (SiO2)
float64 | Competition (SiO2)
float64 | Competition (OSDA)
float64 | Templating
float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
137,337,790
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ACO
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CCCCCN
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DPBLXKKOBLCELK-UHFFFAOYNA-N
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C5H13N
| 2
| 1.514863
| 107.68
| 7.926624
| 2.444878
| 0
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138,983,273
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ACEVDOFADMGZBX-FPCVCCKLNA-N
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AXFGHOCOWXFFAA-UHFFFAOYNA-N
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C8H17N4+
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| -175.581648
| 3.477025
| 0
| 49.74818
| 16.774552
|
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