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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
139,093,145
|
AEI
|
CC[N+]1(CC)CCC[C@H]2CCCC[C@@H]2C1
|
HCJCTWMEMBAMOF-ZIAGYGMSNA-N
|
C14H28N+
| 2
| 2.64731
| 239.216
| 9.787458
| 5.784003
| 0
|
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139,053,555
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AEI
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C[C@H]1C[C@@H](C)C[N@@+]2(CCC[C@H]2C)C1
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139,348,640
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AEI
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C[N+]1(C)C[C@]23CCCC[C@@]2(C1)[C@@H]1C=C[C@H]3C1
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IQTDIVGKMNCZNE-NMWPEEMBNA-N
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139,611,054
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AEI
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C[C@H]1CNCCN1
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JOMNTHCQHJPVAZ-YFKPBYRVNA-N
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C5H12N2
| 4
| 1.911383
| 109.76
| 5.841855
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[
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] | -15.020869
| -180.250432
| 3.08796
| -0.139905
| 1.329037
| 15.929579
|
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